N-(4-chlorophenethyl)-N-(piperidin-4-yl)benzo[b]thiophene-3-carboxamide | 1092768-57-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: N-(4-chlorophenethyl)-N-(piperidin-4-yl)benzo[b]thiophene-3-carboxamide
• 英文别名: N-[2-(4-chlorophenyl)ethyl]-N-piperidin-4-yl-1-benzothiophene-3-carboxamide
• CAS: 1092768-57-4
• 化学式: C₂₂H₂₃ClN₂OS
• 分子量: 398.956
• InChiKey: UVDAHQDWBPCRAU-UHFFFAOYSA-N

物化性质

• 沸点：
  592.9±50.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  60.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-(4-chlorophenethyl)-N-(piperidin-4-yl)benzo[b]thiophene-3-carboxamide 、 2,4-二氟苯基异氰酸酯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 生成 CP-447,697
  参考文献：
  名称：

  Small, non-peptide C5a receptor antagonists: Part 1

  摘要：

  The optimisation of a series of amides for C5a receptor binding and functional activity, and physicochemical properties is described. The initial hit, 1 (IC(50) 1 mu M), was discovered during high throughput screening, from which highly potent C5a receptor antagonists (e. g. 14, IC(50) 5 nM) were developed. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.106
• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 N-(4-chlorophenethyl)-N-(piperidin-4-yl)benzo[b]thiophene-3-carboxamide
  参考文献：
  名称：

  Small, non-peptide C5a receptor antagonists: Part 1

  摘要：

  The optimisation of a series of amides for C5a receptor binding and functional activity, and physicochemical properties is described. The initial hit, 1 (IC(50) 1 mu M), was discovered during high throughput screening, from which highly potent C5a receptor antagonists (e. g. 14, IC(50) 5 nM) were developed. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.106

文献信息

• Small, non-peptide C5a receptor antagonists: Part 1
  作者：Julian Blagg、Charles Mowbray、David C. Pryde、Gary Salmon、Esther Schmid、David Fairman、Kevin Beaumont

  DOI：10.1016/j.bmcl.2008.08.106

  日期：2008.10

  The optimisation of a series of amides for C5a receptor binding and functional activity, and physicochemical properties is described. The initial hit, 1 (IC(50) 1 mu M), was discovered during high throughput screening, from which highly potent C5a receptor antagonists (e. g. 14, IC(50) 5 nM) were developed. (C) 2008 Elsevier Ltd. All rights reserved.