1-(5-{4-[2-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-acetyl]-piperazin-1-yl}-4-nitro-2-trifluoromethyl-phenyl)-piperidine-4-carboxylic acid

• 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-{4-[2-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-acetyl]-piperazin-1-yl}-4-nitro-2-trifluoromethyl-phenyl)-piperidine-4-carboxylic acid
• 英文别名: 1-[5-[4-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]-4-nitro-2-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• 化学式: C₂₉H₄₁F₃N₄O₆
• 分子量: 598.663
• InChiKey: ANYKDPNHOVOJQN-BNIKKZEQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  42
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  119
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  2,4-二氯-5-硝基三氟甲基苯 在 lithium hydroxide 、 三乙胺 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 二甲基亚砜 、 乙腈 为溶剂， 反应 20.0h， 生成 1-(5-{4-[2-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-acetyl]-piperazin-1-yl}-4-nitro-2-trifluoromethyl-phenyl)-piperidine-4-carboxylic 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

文献信息

• Synthesis and biological evaluation of piperazine-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)
  作者：Bin Ye、Yuo-Ling Chou、Rushad Karanjawala、Wheeseong Lee、Shou-Fu Lu、Kenneth J. Shaw、Steven Jones、Dao Lentz、Amy Liang、Jih-Lie Tseng、Qingyu Wu、Zuchun Zhao

  DOI：10.1016/j.bmcl.2003.11.035

  日期：2004.2

  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.