Tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]piperazine-1-carboxylate | 1415317-04-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]piperazine-1-carboxylate
• 英文别名: tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]piperazine-1-carboxylate
• CAS: 1415317-04-2
• 化学式: C₂₅H₃₁N₃O₄S
• 分子量: 469.605
• InChiKey: YAGRTIVVPYESFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  80.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]piperazine-1-carboxylate 在 甲醇盐酸 作用下， 以 乙醚 、 水 为溶剂， 生成 1-(4-methylbenzenesulfonyl)-4-(piperazin-1-ylmethyl)-1H-indole dihydrochloride
  参考文献：
  名称：

  Design, synthesis and pharmacological evaluation of 4-(piperazin-1-yl methyl)-N1-arylsulfonyl indole derivatives as 5-HT6 receptor ligands

  摘要：

  4-(Piperazin-1-yl methyl)-N-1-arylsulfonyl indole derivatives were designed and synthesized as 5-HT6 receptor (5-HT6R) ligands. The lead compound 6a, from this series shows potent in vitro binding affinity, good PK profile, no CYP liabilities and activity in animal models of cognition. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.057
• 作为产物：
  描述：

  4-吲哚甲醛 在 sodium hydride 、 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 四氢呋喃 、 1,2-二氯乙烷 为溶剂， 反应 8.0h， 生成 Tert-butyl 4-[[1-(4-methylphenyl)sulfonylindol-4-yl]methyl]piperazine-1-carboxylate
  参考文献：
  名称：

  Design, synthesis and pharmacological evaluation of 4-(piperazin-1-yl methyl)-N1-arylsulfonyl indole derivatives as 5-HT6 receptor ligands

  摘要：

  4-(Piperazin-1-yl methyl)-N-1-arylsulfonyl indole derivatives were designed and synthesized as 5-HT6 receptor (5-HT6R) ligands. The lead compound 6a, from this series shows potent in vitro binding affinity, good PK profile, no CYP liabilities and activity in animal models of cognition. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.057