1-(3-fluoro-2-formylphenyl)-4-piperidinecarboxylic acid | 677026-77-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1-(3-fluoro-2-formylphenyl)-4-piperidinecarboxylic acid
• 英文别名: 1-(3-fluoro-2-formylphenyl)piperidine-4-carboxylic acid
• CAS: 677026-77-6
• 化学式: C₁₃H₁₄FNO₃
• 分子量: 251.257
• InChiKey: KNRMDRSDNXRALU-UHFFFAOYSA-N

物化性质

• 沸点：
  453.8±45.0 °C(Predicted)
• 密度：
  1.323±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.94
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  57.61
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(3-fluoro-2-formylphenyl)-4-piperidinecarboxylic acid 、 3-(Trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]aniline 在 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 1-[2-[3-(Trifluoromethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazino]phenylaminomethyl]-3-fluorophenyl]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：

  在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 1-(3-fluoro-2-formylphenyl)-4-piperidinecarboxylic 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