Methyl 2-(4-aminopiperidin-1-yl)benzoate | 1452394-26-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: Methyl 2-(4-aminopiperidin-1-yl)benzoate
• 英文别名: methyl 2-(4-aminopiperidin-1-yl)benzoate
• CAS: 1452394-26-1
• 化学式: C₁₃H₁₈N₂O₂
• 分子量: 234.298
• InChiKey: ZWARFCZWQUJXQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  17.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  55.56
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4-叠氮基哌啶-1-羧酸叔丁酯 在 盐酸 、 10% Pt/activated carbon 、 氢气 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 甲醇 、 二甲基亚砜 为溶剂， 反应 18.0h， 生成 Methyl 2-(4-aminopiperidin-1-yl)benzoate
  参考文献：
  名称：

  Disubstituted 1-Aryl-4-Aminopiperidine Library Synthesis Using Computational Drug Design and High-Throughput Batch and Flow Technologies

  摘要：

  A platform that incorporates computational library design, parallel solution-phase synthesis, continuous flow hydrogenation, and automated high throughput purification and reformatting technologies was applied to the production of a 120-member library of 1-aryl-4-amino-piperidine analogues for drug discovery screening. The application described herein demonstrates the advantages of computational library design coupled with a flexible, modular approach to library synthesis. The enabling technologies described can be readily adopted by the traditional medicinal chemist without extensive training and lengthy process development times.

  DOI：

  10.1021/co400078r

文献信息

• Disubstituted 1-Aryl-4-Aminopiperidine Library Synthesis Using Computational Drug Design and High-Throughput Batch and Flow Technologies
  作者：Marian C. Bryan、Christopher D. Hein、Hua Gao、Xiaoyang Xia、Heather Eastwood、Bernd A. Bruenner、Steven W. Louie、Elizabeth M. Doherty

  DOI：10.1021/co400078r

  日期：2013.9.9

  A platform that incorporates computational library design, parallel solution-phase synthesis, continuous flow hydrogenation, and automated high throughput purification and reformatting technologies was applied to the production of a 120-member library of 1-aryl-4-amino-piperidine analogues for drug discovery screening. The application described herein demonstrates the advantages of computational library design coupled with a flexible, modular approach to library synthesis. The enabling technologies described can be readily adopted by the traditional medicinal chemist without extensive training and lengthy process development times.