4-[(7-Methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-[4-(4-phenylpiperazin-1-yl)butyl]amino]butanenitrile | 474655-13-5

• 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: 4-[(7-Methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-[4-(4-phenylpiperazin-1-yl)butyl]amino]butanenitrile
• 英文别名: 4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-[4-(4-phenylpiperazin-1-yl)butyl]amino]butanenitrile
• CAS: 474655-13-5
• 化学式: C₂₉H₄₀N₄O
• 分子量: 460.663
• InChiKey: HHCOQSPAHPABCL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  34
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  42.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-[(7-Methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-[4-(4-phenylpiperazin-1-yl)butyl]amino]butanenitrile 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 7-Methoxyl-2-[N-(4-aminobutyl)-(N-(4-phenylpiperazin-1-yl)-butyl)amino]-tetralin
  参考文献：
  名称：

  A novel series of hybrid compounds derived by combining 2-aminotetralin and piperazine fragments: binding activity at D2 and D3 receptors

  摘要：

  A series of 7-hydroxy-2-[N-alkyl-(N-(4-pheny1piperazine)-alkyl)amino]tetralins was developed based on a novel hybrid approach that combined 2-aminotetralin and arylpiperazine pharmacophoric moieties. Our preliminary study revealed that a four-methylene butyl linker produced very potent compounds for both the D-2 and D-3 receptors. Further structure-activity studies led to a novel template showing 50- to 100-fold selectivity for the D-3 receptor. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00820-4
• 作为产物：
  描述：

  4-(4-phenylpiperazin-1-yl)butan-1-amine 在 三乙酰氧基硼氢化钠 、 potassium carbonate 、 溶剂黄146 作用下， 以 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-[(7-Methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-[4-(4-phenylpiperazin-1-yl)butyl]amino]butanenitrile
  参考文献：
  名称：

  A novel series of hybrid compounds derived by combining 2-aminotetralin and piperazine fragments: binding activity at D2 and D3 receptors

  摘要：

  A series of 7-hydroxy-2-[N-alkyl-(N-(4-pheny1piperazine)-alkyl)amino]tetralins was developed based on a novel hybrid approach that combined 2-aminotetralin and arylpiperazine pharmacophoric moieties. Our preliminary study revealed that a four-methylene butyl linker produced very potent compounds for both the D-2 and D-3 receptors. Further structure-activity studies led to a novel template showing 50- to 100-fold selectivity for the D-3 receptor. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00820-4