LQM300 | 887330-53-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: LQM300
• 英文别名: 4-(4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester；Diethyl 4-[4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• CAS: 887330-53-2
• 化学式: C₂₉H₄₁N₃O₇
• 分子量: 543.66
• InChiKey: YOOGMFCKZDGRNU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  39
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  硫代吗啉 、 聚合甲醛 、 4-(4-hydroxy-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester 反应 0.17h， 以85%的产率得到LQM300
  参考文献：
  名称：

  Antihypertensive and antiarrhythmic properties of a para-hydroxy[bis(ortho-morpholinylmethyl)]phenyl-1,4-DHP compound: Comparison with other compounds of the same kind and relationship with logP values

  摘要：

  A new para-hydroxy[bis(ortho-morpholinylmethyl)]phenyl-1,4-DHP substituted compound, (4-(4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester. LQM300), with antihypertensive and antiarrhythmic properties, has been synthesized. Four pKa values of this compound have been determined with the aid of the program SQUAD, at pseudo-physiological conditions (T = 37 degrees C and I = 015 M) by UV spectrophotometry and at T = 25 degrees C and I = 0.05 M by Capillary Zone Electrophoresis (CZE). The logP = 2.7 +/- 0.2 between n-octanol and water, has been estimated by UV spectrophotometry. The antihypertensive and antiarrhythmic efficacies as well as the logP values have been compared with other compounds of the same kind and related with their structure. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.07.027

文献信息

• Antihypertensive and antiarrhythmic properties of a para-hydroxy[bis(ortho-morpholinylmethyl)]phenyl-1,4-DHP compound: Comparison with other compounds of the same kind and relationship with logP values
  作者：Victor H. Abrego、Beatriz Martínez-Pérez、Luis A. Torres、Enrique Ángeles、Luisa Martínez、J. Lorena Marroquín-Pascual、Rosario Moya-Hernández、Héctor Adrián Amaro-Recillas、Juan Carlos Rueda-Jackson、Damaris Rodríguez-Barrientos

  DOI：10.1016/j.ejmech.2010.07.027

  日期：2010.10

  A new para-hydroxy[bis(ortho-morpholinylmethyl)]phenyl-1,4-DHP substituted compound, (4-(4-hydroxy-3,5-bis(morpholin-4-ylmethyl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester. LQM300), with antihypertensive and antiarrhythmic properties, has been synthesized. Four pKa values of this compound have been determined with the aid of the program SQUAD, at pseudo-physiological conditions (T = 37 degrees C and I = 015 M) by UV spectrophotometry and at T = 25 degrees C and I = 0.05 M by Capillary Zone Electrophoresis (CZE). The logP = 2.7 +/- 0.2 between n-octanol and water, has been estimated by UV spectrophotometry. The antihypertensive and antiarrhythmic efficacies as well as the logP values have been compared with other compounds of the same kind and related with their structure. (C) 2010 Elsevier Masson SAS. All rights reserved.