N-[4-(4-amino-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide | 178914-35-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: N-[4-(4-amino-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
• CAS: 178914-35-7
• 化学式: C₂₉H₃₃Cl₂N₃O
• 分子量: 510.507
• InChiKey: KNPOEPLAWOCHJI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  35
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  49.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-甲基巴豆酰氯 、 N-[4-(4-amino-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成
  参考文献：
  名称：

  Parallel-compound synthesis: Methodology for accelerating drug discovery

  摘要：

  Parallel compound synthesis enables large numbers of individual compounds to be prepared simultaneously using semiautomated techniques. This fast and efficient methodology has an important role to play in accelerating lead optimisation and hence the whole drug discovery process. The potential of this strategy to rapidly optimise chemical leads and provide structure-activity relationship (SAR) information was demonstrated in two therapeutic areas, antiviral agents (herpes simplex virus), and neurokinin-2 receptor antagonists. Copyright (C) 1996 Elsevier Science Ltd.

  DOI：

  10.1016/0968-0896(96)00058-2
• 作为产物：
  描述：

  N-[2-(3,4-dichlorophenyl)-4-[(methylsulfonyl)oxy]butyl]-N-methyl benzamide 在 potassium carbonate 、 三氟乙酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 32.0h， 生成 N-[4-(4-amino-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
  参考文献：
  名称：

  Parallel-compound synthesis: Methodology for accelerating drug discovery

  摘要：

  Parallel compound synthesis enables large numbers of individual compounds to be prepared simultaneously using semiautomated techniques. This fast and efficient methodology has an important role to play in accelerating lead optimisation and hence the whole drug discovery process. The potential of this strategy to rapidly optimise chemical leads and provide structure-activity relationship (SAR) information was demonstrated in two therapeutic areas, antiviral agents (herpes simplex virus), and neurokinin-2 receptor antagonists. Copyright (C) 1996 Elsevier Science Ltd.

  DOI：

  10.1016/0968-0896(96)00058-2

文献信息

• US5830906A
  申请人：——

  公开号：US5830906A

  公开（公告）日：1998-11-03
• US5939411A
  申请人：——

  公开号：US5939411A

  公开（公告）日：1999-08-17
• US5965580A
  申请人：——

  公开号：US5965580A

  公开（公告）日：1999-10-12
• US5959168A
  申请人：——

  公开号：US5959168A

  公开（公告）日：1999-09-28
• Parallel-compound synthesis: Methodology for accelerating drug discovery
  作者：Christopher N. Selway、Nicholas K. Terrett

  DOI：10.1016/0968-0896(96)00058-2

  日期：1996.5

  Parallel compound synthesis enables large numbers of individual compounds to be prepared simultaneously using semiautomated techniques. This fast and efficient methodology has an important role to play in accelerating lead optimisation and hence the whole drug discovery process. The potential of this strategy to rapidly optimise chemical leads and provide structure-activity relationship (SAR) information was demonstrated in two therapeutic areas, antiviral agents (herpes simplex virus), and neurokinin-2 receptor antagonists. Copyright (C) 1996 Elsevier Science Ltd.