2-((3,4-dichlorophenyl)(methyl)amino)-1-(2-(pyrrolidin-1-ylmethyl)piperazin-1-yl)ethan-1-one | 1106872-30-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-((3,4-dichlorophenyl)(methyl)amino)-1-(2-(pyrrolidin-1-ylmethyl)piperazin-1-yl)ethan-1-one
• CAS: 1106872-30-3
• 化学式: C₁₈H₂₆Cl₂N₄O
• 分子量: 385.337
• InChiKey: DVZTWYNVZWUDRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.33
• 重原子数：
  25.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  38.82
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-((3,4-dichlorophenyl)(methyl)amino)-1-(2-(pyrrolidin-1-ylmethyl)piperazin-1-yl)ethan-1-one 、 3-甲氧基苯磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 2-((3,4-Dichlorophenyl)(methyl)amino)-1-(4-(3-methoxyphenylsulfonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl)ethanone
  参考文献：
  名称：

  Aminomethylpiperazines as selective urotensin antagonists

  摘要：

  Aminomethylpiperazines, reported previously as being kappa-opioid receptor agonists, were identified as lead compounds in the development of selective urotensin receptor antagonists. Optimized substitution of the piperazine moiety has provided high affinity urotensin receptor antagonists with greater than 100-fold selectivity over the kappa-Opioid receptor. Select compounds were found to inhibit urotensin-induced vasoconstriction in isolated rat aortic rings consistent with the hypothesis that an urotensin antagonist may be useful for the treatment of hypertension. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.067
• 作为产物：
  描述：

  在 盐酸 、 Pd/C 、 氢气 作用下， 以 四氢呋喃 、 水 为溶剂， 25.0 ℃ 、101.33 kPa 条件下， 生成 2-((3,4-dichlorophenyl)(methyl)amino)-1-(2-(pyrrolidin-1-ylmethyl)piperazin-1-yl)ethan-1-one
  参考文献：
  名称：

  Aminomethylpiperazines as selective urotensin antagonists

  摘要：

  Aminomethylpiperazines, reported previously as being kappa-opioid receptor agonists, were identified as lead compounds in the development of selective urotensin receptor antagonists. Optimized substitution of the piperazine moiety has provided high affinity urotensin receptor antagonists with greater than 100-fold selectivity over the kappa-Opioid receptor. Select compounds were found to inhibit urotensin-induced vasoconstriction in isolated rat aortic rings consistent with the hypothesis that an urotensin antagonist may be useful for the treatment of hypertension. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.067