1-(4-Nitro-5-piperazin-1-yl-2-trifluoromethyl-phenyl)-piperidine-4-carboxylic acid ethyl ester | 677026-70-9

• 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-(4-Nitro-5-piperazin-1-yl-2-trifluoromethyl-phenyl)-piperidine-4-carboxylic acid ethyl ester
• CAS: 677026-70-9
• 化学式: C₁₉H₂₅F₃N₄O₄
• 分子量: 430.427
• InChiKey: RFQNGWXTQBKFAT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  30.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  87.95
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  1-(4-Nitro-5-piperazin-1-yl-2-trifluoromethyl-phenyl)-piperidine-4-carboxylic acid ethyl ester 在 lithium hydroxide 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二甲基亚砜 为溶剂， 反应 10.0h， 生成 1-{5-[4-(2,6-Dinitro-3-trifluoromethyl-phenyl)-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
• 作为产物：
  描述：

  哌啶-4-甲酸乙酯 在 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 10.0h， 生成 1-(4-Nitro-5-piperazin-1-yl-2-trifluoromethyl-phenyl)-piperidine-4-carboxylic acid ethyl ester
  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