3-Benzyl-5-[4-(2-methoxy-phenyl)-piperazin-1-yl]-pentanoic acid methyl ester | 861804-16-2

• 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-Benzyl-5-[4-(2-methoxy-phenyl)-piperazin-1-yl]-pentanoic acid methyl ester
• CAS: 861804-16-2
• 化学式: C₂₄H₃₂N₂O₃
• 分子量: 396.53
• InChiKey: IMHUIFSAXJFKAH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.63
• 重原子数：
  29.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  42.01
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-Benzyl-5-[4-(2-methoxy-phenyl)-piperazin-1-yl]-pentanoic acid methyl ester 在 PPA 作用下， 生成 3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-3,4-dihydro-2H-naphthalen-1-one
  参考文献：
  名称：

  Synthesis and binding affinity of novel 3-aminoethyl-1-tetralones, potential atypical antipsychotics

  摘要：

  A series of 3-aminoethyl-1-tetralones, conformationally constrained higher homologues of haloperidol (standard for typical antipsychotic profile), have been obtained by a four-step route from valerolactone. Their binding affinities at dopamine D-2 and serotonin 5-HT2A and 5-HT2C receptors were determined, showing in some cases an atypical antipsychotic profile. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.022
• 作为产物：
  描述：

  5-bromo-3-benzylvaleric acid 在 sodium carbonate 、 potassium iodide 作用下， 以 乙醚 为溶剂， 生成 3-Benzyl-5-[4-(2-methoxy-phenyl)-piperazin-1-yl]-pentanoic acid methyl ester
  参考文献：
  名称：

  Synthesis and binding affinity of novel 3-aminoethyl-1-tetralones, potential atypical antipsychotics

  摘要：

  A series of 3-aminoethyl-1-tetralones, conformationally constrained higher homologues of haloperidol (standard for typical antipsychotic profile), have been obtained by a four-step route from valerolactone. Their binding affinities at dopamine D-2 and serotonin 5-HT2A and 5-HT2C receptors were determined, showing in some cases an atypical antipsychotic profile. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.022