1-(4-Chlorophenyl)-3-(4-fluorobenzyl)-1-(piperidin-4-yl)urea | 1226710-01-5

• 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: 1-(4-Chlorophenyl)-3-(4-fluorobenzyl)-1-(piperidin-4-yl)urea
• 英文别名: 1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-1-piperidin-4-ylurea
• CAS: 1226710-01-5
• 化学式: C₁₉H₂₁ClFN₃O
• 分子量: 361.847
• InChiKey: BGLAQBRFGVAOTM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  44.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-溴-1,2-并二酚 、 1-(4-Chlorophenyl)-3-(4-fluorobenzyl)-1-(piperidin-4-yl)urea 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-(4-Chlorophenyl)-1-(1-(2,3-dihydroxypropyl)piperidin-4-yl)-3-(4-fluorobenzyl)urea
  参考文献：
  名称：

  Reduction of hERG inhibitory activity in the 4-piperidinyl urea series of H3 antagonists

  摘要：

  Structural features of the substituted 4-piperidinyl urea analogs 1, responsible for the H3 antagonist activity, have been identified. Structure-activity relationship of the H3 receptor affinity, hERG ion channel inhibitory activity and their separation is described. Preliminary pharmacokinetic evaluation of the compounds of the series is addressed. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.121
• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 1-(4-Chlorophenyl)-3-(4-fluorobenzyl)-1-(piperidin-4-yl)urea
  参考文献：
  名称：

  Reduction of hERG inhibitory activity in the 4-piperidinyl urea series of H3 antagonists

  摘要：

  Structural features of the substituted 4-piperidinyl urea analogs 1, responsible for the H3 antagonist activity, have been identified. Structure-activity relationship of the H3 receptor affinity, hERG ion channel inhibitory activity and their separation is described. Preliminary pharmacokinetic evaluation of the compounds of the series is addressed. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.121