1-[4-(4-Aminomethyl-piperidine-1-sulfonyl)-phenyl]-3-(3-thiophen-2-yl-propyl)-urea | 392691-52-0

• 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-(4-Aminomethyl-piperidine-1-sulfonyl)-phenyl]-3-(3-thiophen-2-yl-propyl)-urea
• CAS: 392691-52-0
• 化学式: C₂₀H₂₈N₄O₃S₂
• 分子量: 436.599
• InChiKey: SCNMKHCFUULZGP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.86
• 重原子数：
  29.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  104.53
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-[4-(4-Aminomethyl-piperidine-1-sulfonyl)-phenyl]-3-(3-thiophen-2-yl-propyl)-urea 在 四丁基氟化铵 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 1-[4-(4-{[(2S)-2-Hydroxy-3-(4-hydroxy-phenoxy)-propylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-3-(3-thiophen-2-yl-propyl)-urea
  参考文献：
  名称：

  Novel substituted 4-aminomethylpiperidines as potent and selective human β3-agonists. Part 1: aryloxypropanolaminomethylpiperidines

  摘要：

  The synthesis and SAR of a series of human beta(3) adrenoreceptor agonists based on a template derived from a common pharmacophore coupled with 4-aminomethylpiperidine is described. Potent and selective agents were identified such as 26 that was in vitro active in CHO cells expressing human beta(3)-AR (EC50 = 49 nNl, IA = 1.1), and in vivo active in a transgenic mouse model. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00607-8
• 作为产物：
  描述：

  (1-{4-[3-(3-Thiophen-2-yl-propyl)-ureido]-benzenesulfonyl}-piperidin-4-ylmethyl)-carbamic acid tert-butyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 1-[4-(4-Aminomethyl-piperidine-1-sulfonyl)-phenyl]-3-(3-thiophen-2-yl-propyl)-urea
  参考文献：
  名称：

  Novel substituted 4-aminomethylpiperidines as potent and selective human β3-agonists. Part 1: aryloxypropanolaminomethylpiperidines

  摘要：

  The synthesis and SAR of a series of human beta(3) adrenoreceptor agonists based on a template derived from a common pharmacophore coupled with 4-aminomethylpiperidine is described. Potent and selective agents were identified such as 26 that was in vitro active in CHO cells expressing human beta(3)-AR (EC50 = 49 nNl, IA = 1.1), and in vivo active in a transgenic mouse model. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00607-8