3-Chloro-2-(4-prop-2-enylpiperazin-1-yl)aniline | 1173834-18-8

• 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: 3-Chloro-2-(4-prop-2-enylpiperazin-1-yl)aniline
• CAS: 1173834-18-8
• 化学式: C₁₃H₁₈ClN₃
• 分子量: 251.759
• InChiKey: KAGROLDEJYPQIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  32.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-Chloro-2-(4-prop-2-enylpiperazin-1-yl)aniline 、 异恶唑-5-甲酰氯 在 吡啶 作用下， 生成 Piperazine amide, 6f
  参考文献：
  名称：

  Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors

  摘要：

  A novel series of c-jun N-terminal kinase (JNK) inhibitors were designed and developed from a high-throughput-screening hit. Through the optimization of the piperazine amide 1, several potent compounds were discovered. The X-ray crystal structure of 4g showed a unique binding mode different from other well known JNK3 inhibitors.

  DOI：

  10.1016/j.bmcl.2009.03.086
• 作为产物：
  描述：

  在 盐酸 、 tin(ll) chloride 作用下， 以 水 为溶剂， 生成 3-Chloro-2-(4-prop-2-enylpiperazin-1-yl)aniline
  参考文献：
  名称：

  Synthesis and SAR of piperazine amides as novel c-jun N-terminal kinase (JNK) inhibitors

  摘要：

  A novel series of c-jun N-terminal kinase (JNK) inhibitors were designed and developed from a high-throughput-screening hit. Through the optimization of the piperazine amide 1, several potent compounds were discovered. The X-ray crystal structure of 4g showed a unique binding mode different from other well known JNK3 inhibitors.

  DOI：

  10.1016/j.bmcl.2009.03.086