N-(2-aminophenyl)-4-(1-{[4-(cyclopropylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide | 1030830-24-0

• 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: N-(2-aminophenyl)-4-(1-{[4-(cyclopropylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
• 英文别名: 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-cyclopropylbenzamide
• CAS: 1030830-24-0
• 化学式: C₂₉H₃₂N₄O₂
• 分子量: 468.599
• InChiKey: QBZHGWVJIIGZNU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  87.5
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 生成 N-(2-aminophenyl)-4-(1-{[4-(cyclopropylcarbamoyl)phenyl]methyl}piperidin-4-yl)benzamide
  参考文献：
  名称：

  Design and campaign synthesis of piperidine- and thiazole-based histone deacetylase inhibitors

  摘要：

  A lead benzamide, 3, was identified as a potent and low molecular weight histone deacetylase ( HDAC) inhibitor. Optimization led to 16d, demonstrating an excellent balance of efficacy and non-efficacy properties, along with very desirable in vivo DMPK. The final compounds presented are > 1000-fold more potent than the initial screen hit, an improvement in potency which was achieved with a concomitant significant improvement in all the main non-efficacy properties. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.041