| 1553930-08-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 1553930-08-7
• 化学式: C₁₂H₁₇F₂N₃
• 分子量: 241.284
• InChiKey: HKMSPAQYVNNWEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.05
• 重原子数：
  17.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  32.5
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-喹喔啉甲酰氯 、 在 三乙胺 作用下， 以 乙酸乙酯 为溶剂， 反应 15.0h， 生成 N-{2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl}-2-quinoxalinecarboxamide
  参考文献：
  名称：

  Enhancing a CH−π Interaction to Increase the Affinity for 5-HT_1A Receptors

  摘要：

  An electrostatic interaction related to a favorable position of the distal phenyl ring and a phenylalanine residue in the binding pocket would explain the higher 5-HT1A affinity of a 4-phenyl-1,2,3,6-tetrahydropyridine (THP) analogue compared to the corresponding 4-phenylpiperazine analogue. To explore a possible reinforcement of this interaction to increase the affinity for 5-HT1A receptors, different 4-substituted-phenyl analogues were synthesized and tested. The most important increase of affinity is obtained with two electron-donating methyl groups in positions 3 and 5.

  DOI：

  10.1021/ml4004843
• 作为产物：
  描述：

  N-{2-[4-(3,5-difluorophenyl)piperazin-1-yl]ethyl}phthalimide 在 hydrazine hydrate 作用下， 以 乙醇 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Enhancing a CH−π Interaction to Increase the Affinity for 5-HT_1A Receptors

  摘要：

  An electrostatic interaction related to a favorable position of the distal phenyl ring and a phenylalanine residue in the binding pocket would explain the higher 5-HT1A affinity of a 4-phenyl-1,2,3,6-tetrahydropyridine (THP) analogue compared to the corresponding 4-phenylpiperazine analogue. To explore a possible reinforcement of this interaction to increase the affinity for 5-HT1A receptors, different 4-substituted-phenyl analogues were synthesized and tested. The most important increase of affinity is obtained with two electron-donating methyl groups in positions 3 and 5.

  DOI：

  10.1021/ml4004843