methyl 1-diethoxymethyl-2-(4-phenylpiperazin-1-ylmethyl)-1H-indole-3-carboxylate | 459448-09-0

• 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: methyl 1-diethoxymethyl-2-(4-phenylpiperazin-1-ylmethyl)-1H-indole-3-carboxylate
• CAS: 459448-09-0
• 化学式: C₂₆H₃₃N₃O₄
• 分子量: 451.566
• InChiKey: SHRNJNHHNKACAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.28
• 重原子数：
  33.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  56.17
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  methyl 1-diethoxymethyl-2-(4-phenylpiperazin-1-ylmethyl)-1H-indole-3-carboxylate 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以100%的产率得到Methyl 2-(4-phenylpiperazin-1-ylmethyl)-1H-indole-3-carboxylate
  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：

  Methyl 1-(diethoxymethyl)indole-3-carboxylate 在 正丁基锂 、 三乙酰氧基硼氢化钠 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 为溶剂， 反应 8.75h， 生成 methyl 1-diethoxymethyl-2-(4-phenylpiperazin-1-ylmethyl)-1H-indole-3-carboxylate
  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