1,1-dimethyl-4-[(1H-indol-3-yl)carbonyl]piperidinium iodide | 126501-73-3

• 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: 1,1-dimethyl-4-[(1H-indol-3-yl)carbonyl]piperidinium iodide
• 英文别名: (1,1-dimethylpiperidin-1-ium-4-yl)-(1H-indol-3-yl)methanone;iodide
• CAS: 126501-73-3
• 化学式: C₁₆H₂₁N₂O*I
• 分子量: 384.26
• InChiKey: ZJDKZPIMMRVVRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.16
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  32.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  吲哚 在 溴乙烷 、 potassium carbonate 、 magnesium 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 29.5h， 生成 1,1-dimethyl-4-[(1H-indol-3-yl)carbonyl]piperidinium iodide
  参考文献：
  名称：

  Conformation-activity relationship study of 5-HT3 receptor antagonists and a definition of a model for this receptor site

  摘要：

  A conformation-activity relationship study of 5-HT3 receptor antagonists was used to define a pharmacophore and receptor map to qualitatively account for their activity. The design and synthesis of specific keto-amino-indole derivatives that are potent 5-HT3 receptor antagonists gave some support to the model.

  DOI：

  10.1021/jm00168a011

文献信息

• HIBERT, MARCEL F.;HOFFMANN, REMY;MILLER, ROBERT C.;CARR, ALBERT A., J. MED. CHEM., 33,(1990) N, C. 1594-1600
  作者：HIBERT, MARCEL F.、HOFFMANN, REMY、MILLER, ROBERT C.、CARR, ALBERT A.

  DOI：——

  日期：——
• Conformation-activity relationship study of 5-HT3 receptor antagonists and a definition of a model for this receptor site
  作者：Marcel F. Hibert、Remy Hoffmann、Robert C. Miller、Albert A. Carr

  DOI：10.1021/jm00168a011

  日期：1990.6

  A conformation-activity relationship study of 5-HT3 receptor antagonists was used to define a pharmacophore and receptor map to qualitatively account for their activity. The design and synthesis of specific keto-amino-indole derivatives that are potent 5-HT3 receptor antagonists gave some support to the model.