Determination of Acidity Constants, Partition Coefficients between Water and 1-Octanol, and Deprotonation Route of 4-tert-buthyl-bis-(2,6-thiomorpholin-4-ylmethyl)-1-phenol and 4-hydroxy-3,5-bis(morpholin-1-ylmethyl)benzonitrile; Compounds with Antihypertensive Properties
Abstract: The pKa values for two compounds (LQM303 and LQM314) with antihypertensive properties were determined by UV spectroscopy (T = 310.15 K and I = 0.15 M) and by Capillary Zone Electrophoresis (T = 310.15 K and I = 0.05 M), using the program SQUAD. The partition coefficients (logP) between water and 1-octanol have also been determined experimentally, demonstrating that both compounds fulfill with the physicochemical parameter logP ≤ 5 of Lipinski´s rules. Calculations on the framework of Density Functional Theory have allowed identifying the functional group related to each pKa for each compound.
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| Main Authors: | , , , , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedad Química de México A.C.
2016
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| Online Access: | http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1870-249X2016000300152 |
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