4-(2-Hydroxy-ethyl)-piperazine-1-carboxylic acid butylamide | 816456-45-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-(2-Hydroxy-ethyl)-piperazine-1-carboxylic acid butylamide
• 英文别名: 1-Piperazinecarboxamide, N-butyl-4-(2-hydroxyethyl)-；N-butyl-4-(2-hydroxyethyl)piperazine-1-carboxamide
• CAS: 816456-45-8
• 化学式: C₁₁H₂₃N₃O₂
• mdl: MFCD08362270
• 分子量: 229.323
• InChiKey: FWCSNZXDVJJGJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.909
• 拓扑面积：
  55.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(1H-吡唑-3-基)-苯酚 、 4-(2-Hydroxy-ethyl)-piperazine-1-carboxylic acid butylamide 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以85%的产率得到1-butylaminocarbonyl-4-{2-[4-(pyrazol-3-yl)phenyloxy]ethyl}piperazine dihydrochloride
  参考文献：
  名称：

  Pyrazole derivatives as new potent and selective 20-hydroxy-5,8,11,14-eicosatetraenoic acid synthase inhibitors

  摘要：

  Improvement of the physical properties of pyrazole derivative 1, which we reported previously as a potent and selective 20-HETE synthase inhibitor (IC50 5.7nM), is described. Introduction of a sufficient substituted-amino group on the side chain enhanced the water-solubility of 1 (0.014mg/mL at pH6.8). Among the products, 2-piperazinoethoxy derivatives 3e and 6b showed solubility suitable for injection and potent inhibitory activity toward 20-HETE synthase (IC50 21.2 and 14.0 nM, respectively). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.08.047

文献信息

• Pyrazole derivatives as new potent and selective 20-hydroxy-5,8,11,14-eicosatetraenoic acid synthase inhibitors
  作者：Toshio Nakamura、Hiroyuki Kakinuma、Hideaki Amada、Noriyuki Miyata、Kazuo Taniguchi、Ayumi Koda、Masakazu Sato

  DOI：10.1016/j.bmc.2004.08.047

  日期：2004.12

  Improvement of the physical properties of pyrazole derivative 1, which we reported previously as a potent and selective 20-HETE synthase inhibitor (IC50 5.7nM), is described. Introduction of a sufficient substituted-amino group on the side chain enhanced the water-solubility of 1 (0.014mg/mL at pH6.8). Among the products, 2-piperazinoethoxy derivatives 3e and 6b showed solubility suitable for injection and potent inhibitory activity toward 20-HETE synthase (IC50 21.2 and 14.0 nM, respectively). (C) 2004 Elsevier Ltd. All rights reserved.