N-(3-(4-(4-chlorophenyl)piperazin-1-yl)propyl)benzo[b]thiophene-2-carboxamide

• 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: N-(3-(4-(4-chlorophenyl)piperazin-1-yl)propyl)benzo[b]thiophene-2-carboxamide
• 英文别名: N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-1-benzothiophene-2-carboxamide
• 化学式: C₂₂H₂₄ClN₃OS
• 分子量: 413.971
• InChiKey: YULOYCPWASTKEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  63.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  苯并噻吩-2-羧酸 在 氯化亚砜 、 三乙胺 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 生成 N-(3-(4-(4-chlorophenyl)piperazin-1-yl)propyl)benzo[b]thiophene-2-carboxamide
  参考文献：
  名称：

  Design, synthesis and docking study of 4-arylpiperazine carboxamides as monoamine neurotransmitters reuptake inhibitors

  摘要：

  Rational drug design method has been used to generate 4-arylpiperazine carboxamides in an effort to develop safer, more potent and effective monoamine neurotransmitters reuptake inhibitors. Out of twenty-seven synthesized compounds, compound 9 displayed potent monoamine neurotransmitter reuptake inhibitory activity against HEK cells transfected with hSERT or hNET. A Surflex-Dock docking model of 9 was also studied.

  DOI：

  10.1016/j.bmc.2018.06.043

文献信息

• Design, synthesis and docking study of 4-arylpiperazine carboxamides as monoamine neurotransmitters reuptake inhibitors
  作者：Suresh Paudel、Ningning Sun、Daulat Bikram Khadka、Goon Yoon、Kyeong-Man Kim、Seung Hoon Cheon

  DOI：10.1016/j.bmc.2018.06.043

  日期：2018.8

  Rational drug design method has been used to generate 4-arylpiperazine carboxamides in an effort to develop safer, more potent and effective monoamine neurotransmitters reuptake inhibitors. Out of twenty-seven synthesized compounds, compound 9 displayed potent monoamine neurotransmitter reuptake inhibitory activity against HEK cells transfected with hSERT or hNET. A Surflex-Dock docking model of 9 was also studied.