1-[4-(4-Formyl-piperidine-1-sulfonyl)-phenyl]-1H-pyrazole-4-carboxylic acid methyl ester | 508234-06-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[4-(4-Formyl-piperidine-1-sulfonyl)-phenyl]-1H-pyrazole-4-carboxylic acid methyl ester
• CAS: 508234-06-8
• 化学式: C₁₇H₁₉N₃O₅S
• 分子量: 377.421
• InChiKey: RZFVZQZFOQYOQQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.26
• 重原子数：
  26.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  98.57
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  1-[4-(4-Formyl-piperidine-1-sulfonyl)-phenyl]-1H-pyrazole-4-carboxylic acid methyl ester 在 sodium hydroxide 、 sodium cyanoborohydride 、 溶剂黄146 作用下， 以 甲醇 为溶剂， 生成 1-{4-[(4-{[((2R)-2-Hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]-phenyl}ethyl)amino]methyl}piperidin-1-yl)sulfonyl]phenyl}-1H-pyrazole-4-carboxylic acid
  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：

  1-[4-(4-Dimethoxymethyl-piperidine-1-sulfonyl)-phenyl]-1H-pyrazole-4-carboxylic acid methyl ester 在 三氟乙酸 作用下， 以24%的产率得到1-[4-(4-Formyl-piperidine-1-sulfonyl)-phenyl]-1H-pyrazole-4-carboxylic acid methyl ester
  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