2-(3,5-Bis(trifluoromethyl)phenyl)piperazine | 1060807-69-3

• 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: 2-(3,5-Bis(trifluoromethyl)phenyl)piperazine
• 英文别名: 2-[3,5-bis(trifluoromethyl)phenyl]piperazine
• CAS: 1060807-69-3
• 化学式: C₁₂H₁₂F₆N₂
• 分子量: 298.231
• InChiKey: CKHOPVFEYGJQKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  24.1
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  二碳酸二叔丁酯 、 2-(3,5-Bis(trifluoromethyl)phenyl)piperazine 在 三乙胺 作用下， 反应 0.5h， 以100%的产率得到3-(3,5-Bis-trifluoromethyl-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis and pharmacological characterization of constrained analogues of Vestipitant as in vitro potent and orally active NK1 receptor antagonists

  摘要：

  A focused exploration targeting conformationally restricted analogues of Vestipitant, resulted in the discovery of novel, in vitro potent NK1 antagonists. In particular, two of the compounds reported exhibited a good pharmacokinetic (PK) profile and produced anxiolytic-like effects in the gerbil foot tapping (GFT) in vivo model. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.078
• 作为产物：
  描述：

  3-(3,5-Bis-trifluoromethyl-phenyl)-piperazin-2-one 在 硼烷四氢呋喃络合物 、 盐酸 作用下， 以 乙醚 为溶剂， 反应 5.0h， 以67%的产率得到2-(3,5-Bis(trifluoromethyl)phenyl)piperazine
  参考文献：
  名称：

  Synthesis and pharmacological characterization of constrained analogues of Vestipitant as in vitro potent and orally active NK1 receptor antagonists

  摘要：

  A focused exploration targeting conformationally restricted analogues of Vestipitant, resulted in the discovery of novel, in vitro potent NK1 antagonists. In particular, two of the compounds reported exhibited a good pharmacokinetic (PK) profile and produced anxiolytic-like effects in the gerbil foot tapping (GFT) in vivo model. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.078