1-(2,5-Difluoro-benzyl)-3-[4-(4-formyl-piperidine-1-sulfonyl)-phenyl]-urea | 571146-28-6

• 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-(2,5-Difluoro-benzyl)-3-[4-(4-formyl-piperidine-1-sulfonyl)-phenyl]-urea
• CAS: 571146-28-6
• 化学式: C₂₀H₂₁F₂N₃O₄S
• 分子量: 437.467
• InChiKey: WEXSMHSBYQEXPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.89
• 重原子数：
  30.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  95.58
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  N-[5-((1R)-2-amino-1-hydroxy-ethyl)-2-hydroxy-phenyl]-methanesulfonamide 、 1-(2,5-Difluoro-benzyl)-3-[4-(4-formyl-piperidine-1-sulfonyl)-phenyl]-urea 在 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 甲醇 为溶剂， 生成 N-(5-{(R)-2-[(1-{4-[3-(2,5-Difluoro-benzyl)-ureido]-benzenesulfonyl}-piperidin-4-ylmethyl)-amino]-1-hydroxy-ethyl}-2-hydroxy-phenyl)-methanesulfonamide
  参考文献：
  名称：

  Novel substituted 4-aminomethylpiperidines as potent and selective human β3-agonists. Part 2: Arylethanolaminomethylpiperidines

  摘要：

  The synthesis and SAR of a series of beta(3) adrenoreceptor agonists based on a novel template derived from 4-aminomethylpiperidine coupled with a common pharmacophore, arylethylamine, is described. This combination led to the identification of human beta(3) adrenoreceptor agonists with in vivo activity in a transgenic mouse model. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00608-x
• 作为产物：
  描述：

  2,5-二氟苄胺 在 三氟乙酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 1-(2,5-Difluoro-benzyl)-3-[4-(4-formyl-piperidine-1-sulfonyl)-phenyl]-urea
  参考文献：
  名称：

  Novel substituted 4-aminomethylpiperidines as potent and selective human β3-agonists. Part 2: Arylethanolaminomethylpiperidines

  摘要：

  The synthesis and SAR of a series of beta(3) adrenoreceptor agonists based on a novel template derived from 4-aminomethylpiperidine coupled with a common pharmacophore, arylethylamine, is described. This combination led to the identification of human beta(3) adrenoreceptor agonists with in vivo activity in a transgenic mouse model. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00608-x