1-(5-Chloro-2-nitro-4-trifluoromethyl-phenyl)-4-(3-trifluoromethyl-phenyl)-piperazine | 677026-69-6

• 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: 1-(5-Chloro-2-nitro-4-trifluoromethyl-phenyl)-4-(3-trifluoromethyl-phenyl)-piperazine
• CAS: 677026-69-6
• 化学式: C₁₈H₁₄ClF₆N₃O₂
• 分子量: 453.771
• InChiKey: BGJODRFOPMFTNA-UHFFFAOYSA-N

物化性质

• 沸点：
  511.4±50.0 °C(Predicted)
• 密度：
  1.474±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.61
• 重原子数：
  30.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  49.62
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-(5-Chloro-2-nitro-4-trifluoromethyl-phenyl)-4-(3-trifluoromethyl-phenyl)-piperazine 、 alkaline earth salt of/the/ methylsulfuric acid 在 N,N-二异丙基乙胺 、 lithium hydroxide 作用下， 以 二甲基亚砜 、 四氢呋喃 为溶剂， 生成 4-({4-Nitro-2-trifluoromethyl-5-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-phenylamino}-methyl)-benzoic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of piperazine-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)

  摘要：

  Compound 2 was identified by high throughput screening as a novel PAI-1 inhibitor. Systematic optimization of the A, B, and C segments of 2 resulted in the identification of a more potent compound 39 with good oral bioavailability. The synthesis and SAR data are presented in this report. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.11.035
• 作为产物：
  描述：

  2,4-二氯-5-硝基三氟甲基苯 、 1-(3-三氟甲基苯基)哌嗪 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 生成 1-(5-Chloro-2-nitro-4-trifluoromethyl-phenyl)-4-(3-trifluoromethyl-phenyl)-piperazine
  参考文献：
  名称：

  Synthesis and biological evaluation of piperazine-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)

  摘要：

  Compound 2 was identified by high throughput screening as a novel PAI-1 inhibitor. Systematic optimization of the A, B, and C segments of 2 resulted in the identification of a more potent compound 39 with good oral bioavailability. The synthesis and SAR data are presented in this report. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.11.035