1-[4-(4-Dimethoxymethyl-piperidine-1-sulfonyl)-phenyl]-1H-pyrazole-4-carboxylic acid methyl ester | 571146-13-9

• 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-Dimethoxymethyl-piperidine-1-sulfonyl)-phenyl]-1H-pyrazole-4-carboxylic acid methyl ester
• CAS: 571146-13-9
• 化学式: C₁₉H₂₅N₃O₆S
• 分子量: 423.49
• InChiKey: NTDAXWGDMBTZLL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.68
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  99.96
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  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
• 作为产物：
  描述：

  4-氟苯磺酰氯 在 potassium hydride 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 1-[4-(4-Dimethoxymethyl-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