3-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]propanenitrile

• 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-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
• 英文别名: 3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
• 化学式: C₁₄H₁₈ClN₃O
• 分子量: 279.769
• InChiKey: FCORFXCAJAHCEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  39.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]propanenitrile 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 生成 3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propanamine
  参考文献：
  名称：

  Phenylpiperazinylalkylamino Substituted Pyridazinones as Potent α₁ Adrenoceptor Antagonists

  摘要：

  QSAR models have been used for designing a series of compounds characterized by a N-phenylpiperazinylalkylamino moiety linked to substituted pyridazinones, which have been synthesized. Measurements of the binding affinities of the new compounds toward the alpha (1a)-, alpha (1b)-, and alpha (1d)-AR cloned subtypes as well as the 5-HT1A receptor have been done validating, at least in part, the estimations of the theoretical models. This study provides insight into the structure activity relationships of the alpha (1)-ARs ligands and their alpha (1)-AR/5-HT1A selectivity.

  DOI：

  10.1021/jm0009336
• 作为产物：
  描述：

  β-氯丙腈 、 1-(5-chloro-2-methoxy-phenyl)-piperazine 在 potassium carbonate 作用下， 以 甲苯 为溶剂， 生成 3-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
  参考文献：
  名称：

  Phenylpiperazinylalkylamino Substituted Pyridazinones as Potent α₁ Adrenoceptor Antagonists

  摘要：

  QSAR models have been used for designing a series of compounds characterized by a N-phenylpiperazinylalkylamino moiety linked to substituted pyridazinones, which have been synthesized. Measurements of the binding affinities of the new compounds toward the alpha (1a)-, alpha (1b)-, and alpha (1d)-AR cloned subtypes as well as the 5-HT1A receptor have been done validating, at least in part, the estimations of the theoretical models. This study provides insight into the structure activity relationships of the alpha (1)-ARs ligands and their alpha (1)-AR/5-HT1A selectivity.

  DOI：

  10.1021/jm0009336