3-(4-Phenyl-piperazin-1-ylmethyl)-1H-indole-2-carbaldehyde | 459448-36-3

• 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-Phenyl-piperazin-1-ylmethyl)-1H-indole-2-carbaldehyde
• 英文别名: 3-(4-Phenylpiperazin-1-ylmethyl)-1H-indole-2-carbaldehyde
• CAS: 459448-36-3
• 化学式: C₂₀H₂₁N₃O
• 分子量: 319.406
• InChiKey: BSNWJCKJHACJTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  39.34
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  丙二腈 、 3-(4-Phenyl-piperazin-1-ylmethyl)-1H-indole-2-carbaldehyde 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以84%的产率得到2-[3-(4-Phenylpiperazin-1-ylmethyl)-1H-indol-2-yl-methylene]malononitrile
  参考文献：
  名称：

  Phenylpiperazinylmethylindolecarboxylates and derivatives as selective D4-Ligands

  摘要：

  Novel phenylpiperazinylmethylindolecarboxylates were synthesized for evaluation as potential D-4-ligands. Test compounds showed high affinity for the human dopamine D-4 receptor and great selectivity over the other receptor subtypes. Intrinsic effects of indole derivatives, which indicated most promising binding properties, were investigated in a mitogenesis assay. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00042-1
• 作为产物：
  描述：

  [3-(4-Phenylpiperazin-1-ylmethyl)-1H-indol-2-yl]-methanol 在 manganese(IV) oxide 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以89%的产率得到3-(4-Phenyl-piperazin-1-ylmethyl)-1H-indole-2-carbaldehyde
  参考文献：
  名称：

  Phenylpiperazinylmethylindolecarboxylates and derivatives as selective D4-Ligands

  摘要：

  Novel phenylpiperazinylmethylindolecarboxylates were synthesized for evaluation as potential D-4-ligands. Test compounds showed high affinity for the human dopamine D-4 receptor and great selectivity over the other receptor subtypes. Intrinsic effects of indole derivatives, which indicated most promising binding properties, were investigated in a mitogenesis assay. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00042-1