1-(2-(4-aminopiperidin-1-yl)phenyl)ethan-1-one | 1452394-25-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2-(4-aminopiperidin-1-yl)phenyl)ethan-1-one
• CAS: 1452394-25-0
• 化学式: C₁₃H₁₈N₂O
• 分子量: 218.299
• InChiKey: FLOAWBLTACIWHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.82
• 重原子数：
  16.0
• 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：
  46.33
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(2-(4-aminopiperidin-1-yl)phenyl)ethan-1-one 、 1,2,4-三氯萘 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以11%的产率得到1-(1-(2-acetylphenyl)piperidin-4-yl)-3-(2-chlorophenyl)urea
  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
• 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 1-(2-(4-aminopiperidin-1-yl)phenyl)ethan-1-one
  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