{4-Hydroxy-1-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-ylmethyl}-carbamic acid tert-butyl ester | 177948-03-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: {4-Hydroxy-1-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-ylmethyl}-carbamic acid tert-butyl ester
• 英文别名: tert-butyl N-[[4-hydroxy-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methyl]carbamate
• CAS: 177948-03-7
• 化学式: C₂₄H₃₄N₆O₃
• 分子量: 454.572
• InChiKey: SUWITNHRFXJPIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  33
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  108
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  {4-Hydroxy-1-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-ylmethyl}-carbamic acid tert-butyl ester 在 sodium cyanoborohydride 、 溶剂黄146 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 4-hydroxy-4-(2-methylphenylmethyl)aminomethyl-1-[3-(5-(1,2,4-triazol-4-yl)-1H-indol-3-yl)propyl]piperidine
  参考文献：
  名称：

  4-Hydroxy-1-[3-(5-(1,2,4-triazol-4-yl)-1H-indol-3-yl)propyl]piperidines: Selective h5-HT1D agonists for the treatment of migraine

  摘要：

  A series of 4-hydroxy-1-[3-(5-(1,2,4-triazol-4-yl)-1H-indol-3-yl)propyl] piperidines was investigated as potential selective h5-HT1D agonists for the treatment of migraine. The 4-[(N-benzyl-N-methyl)amino]methyl analog 12a was found to be a full agonist at the h5-HT1D receptor with good binding selectivity over the h5-HT1B receptor. (C) 1999 Elsevier Science Ltd. Ali rights reserved.

  DOI：

  10.1016/s0960-894x(99)00614-9
• 作为产物：
  描述：

  4-(氨基甲基)-1-苄基哌啶-4-醇 在 palladium on activated charcoal ammonium formate 、 potassium carbonate 作用下， 以 甲醇 、 二氯甲烷 、 异丙醇 为溶剂， 生成 {4-Hydroxy-1-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-ylmethyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  4-Hydroxy-1-[3-(5-(1,2,4-triazol-4-yl)-1H-indol-3-yl)propyl]piperidines: Selective h5-HT1D agonists for the treatment of migraine

  摘要：

  A series of 4-hydroxy-1-[3-(5-(1,2,4-triazol-4-yl)-1H-indol-3-yl)propyl] piperidines was investigated as potential selective h5-HT1D agonists for the treatment of migraine. The 4-[(N-benzyl-N-methyl)amino]methyl analog 12a was found to be a full agonist at the h5-HT1D receptor with good binding selectivity over the h5-HT1B receptor. (C) 1999 Elsevier Science Ltd. Ali rights reserved.

  DOI：

  10.1016/s0960-894x(99)00614-9