About: Synthesis, Physico-Chemical Properties and DFT Calculations of New 2-(4-Arylpiperazine-1-yl)-1-(3-ethylbenzofuran-2-yl)ethanols As Potential Antihypertensive Agents

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About: Synthesis, Physico-Chemical Properties and DFT Calculations of New 2-(4-Arylpiperazine-1-yl)-1-(3-ethylbenzofuran-2-yl)ethanols As Potential Antihypertensive Agents Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Six new arylpiperazinylbenzofurane derivatives as potential hybrid antihypertensive agents were designed and synthesised. The discussed compounds were prepared as free bases and subsequently they were transformed to hydrochloride salts. The position of protonation of nitrogen atoms in the piperazine ring in hydrochloride salts was determined by means of IR spectrometry and (13)C CP/MAS and (15)N CP/MAS NMR spectroscopy. Using these solid state analytical methods it was found that both nitrogen atoms were protonated. These results were supported by elemental analysis and also by ab initio/DFT calculations of partial charges and proton affinities. Physico-chemical properties of free bases and salts are discussed; especially partition and distributive coefficients log P and log D(7.4), dissociation constants pK(a) and molecular surfaces and volumes. The experimental results were also subsequently correlated with ab initio/DFT calculations. Six new arylpiperazinylbenzofurane derivatives as potential hybrid antihypertensive agents were designed and synthesised. The discussed compounds were prepared as free bases and subsequently they were transformed to hydrochloride salts. The position of protonation of nitrogen atoms in the piperazine ring in hydrochloride salts was determined by means of IR spectrometry and (13)C CP/MAS and (15)N CP/MAS NMR spectroscopy. Using these solid state analytical methods it was found that both nitrogen atoms were protonated. These results were supported by elemental analysis and also by ab initio/DFT calculations of partial charges and proton affinities. Physico-chemical properties of free bases and salts are discussed; especially partition and distributive coefficients log P and log D(7.4), dissociation constants pK(a) and molecular surfaces and volumes. The experimental results were also subsequently correlated with ab initio/DFT calculations. (en)
Title	Synthesis, Physico-Chemical Properties and DFT Calculations of New 2-(4-Arylpiperazine-1-yl)-1-(3-ethylbenzofuran-2-yl)ethanols As Potential Antihypertensive Agents Synthesis, Physico-Chemical Properties and DFT Calculations of New 2-(4-Arylpiperazine-1-yl)-1-(3-ethylbenzofuran-2-yl)ethanols As Potential Antihypertensive Agents (en)
skos:prefLabel	Synthesis, Physico-Chemical Properties and DFT Calculations of New 2-(4-Arylpiperazine-1-yl)-1-(3-ethylbenzofuran-2-yl)ethanols As Potential Antihypertensive Agents Synthesis, Physico-Chemical Properties and DFT Calculations of New 2-(4-Arylpiperazine-1-yl)-1-(3-ethylbenzofuran-2-yl)ethanols As Potential Antihypertensive Agents (en)
skos:notation	RIV/60461373:22330/11:43892056!RIV12-MSM-22330___
http://linked.open...avai/riv/aktivita	S Z
http://linked.open...avai/riv/aktivity	S, Z(MSM6046137305), Z(MSM6215712403)
http://linked.open...iv/cisloPeriodika	7
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Káčerová, Sandra Raich, Ivan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta potravinářské a biochemické technologie
http://linked.open...dnocenehoVysledku	233927
http://linked.open...ai/riv/idVysledku	RIV/60461373:22330/11:43892056
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Physico-chemical properties; Ab initio/DFT calculations; IR spectrometry; CP/MAS NMR spectroscopy; Piperazine; Heteroarylethanolamines (en)
http://linked.open.../riv/klicoveSlovo	Ab initio/DFT calculations CP/MAS NMR spectroscopy Heteroarylethanolamines IR spectrometry Physico-chemical properties Piperazine
http://linked.open...odStatuVydavatele	AE - Stát Spojené arabské emiráty
http://linked.open...ontrolniKodProRIV	[820B97B26E9E]
http://linked.open...i/riv/nazevZdroje	Current Organic Chemistry
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	11 (xsd:int)
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	15
http://linked.open...iv/tvurceVysledku	Dohnal, Jiří Havlíček, Jaroslav Jampílek, Josef Mandelová, Zuzana Pekárek, Tomáš Tkadlecová, Marcela Csollei, Jozef Káčerová, Sandra Opatřilová, Radka Raich, Ivan Stasková, Petra
http://linked.open...ain/vavai/riv/wos	000289785000006
http://linked.open...n/vavai/riv/zamer	Teoretické základy potravinářských a biochemických technologií Active creation of health, yield and performance of the large animals
issn	1385-2728
number of pages	16 (xsd:int)
http://bibframe.org/vocab/doi	10.2174/138527211794785154
http://localhost/t...ganizacniJednotka	22330

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