2-Oxo-3-(2-pyridin-4-yl-ethyl)-piperidine-3-carboxylic acid | 172649-79-5

• 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: 2-Oxo-3-(2-pyridin-4-yl-ethyl)-piperidine-3-carboxylic acid
• 英文别名: 3-Piperidinecarboxylic acid,2-oxo-3-[2-(4-pyridinyl)ethyl]-；2-oxo-3-(2-pyridin-4-ylethyl)piperidine-3-carboxylic acid
• CAS: 172649-79-5
• 化学式: C₁₃H₁₆N₂O₃
• 分子量: 248.282
• InChiKey: LEVKQZQYUZDKOB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  79.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-Oxo-3-(2-pyridin-4-yl-ethyl)-piperidine-3-carboxylic acid 在 platinum(IV) oxide 氢气 作用下， 以 甲醇 、 乙腈 为溶剂， 生成 3-(2-Piperidin-4-yl-ethyl)-piperidin-2-one
  参考文献：
  名称：

  Design, synthesis, and structure–Activity relationships of unsubstituted piperazinone-Based transition state factor Xa inhibitors

  摘要：

  A series of novel transition state factor Xa inhibitors containing a variety, of lactam ring systems as central templates was synthesized in an expedient manner and allowed for a great deal of structural variability. Among them. the piperazinone-based inhibitors were found to be not only active against factor Xa but also selective over thrombin. Optimization of the P4 moiety yielded several potent compounds with IC50 below 1 nM against factor Xa. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01037-5
• 作为产物：
  描述：

  2-氧-3-哌啶羧酸乙酯 在 sodium hydroxide 、 sodium ethanolate 作用下， 以 乙醇 为溶剂， 生成 2-Oxo-3-(2-pyridin-4-yl-ethyl)-piperidine-3-carboxylic acid
  参考文献：
  名称：

  Design, synthesis, and structure–Activity relationships of unsubstituted piperazinone-Based transition state factor Xa inhibitors

  摘要：

  A series of novel transition state factor Xa inhibitors containing a variety, of lactam ring systems as central templates was synthesized in an expedient manner and allowed for a great deal of structural variability. Among them. the piperazinone-based inhibitors were found to be not only active against factor Xa but also selective over thrombin. Optimization of the P4 moiety yielded several potent compounds with IC50 below 1 nM against factor Xa. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01037-5

文献信息

• Design, synthesis, and structure–Activity relationships of unsubstituted piperazinone-Based transition state factor Xa inhibitors
  作者：Wenrong Huang、Mary Ann Naughton、Hua Yang、Ting Su、Suiko Dam、Paul W. Wong、Ann Arfsten、Susan Edwards、Uma Sinha、Stanley Hollenbach、Robert M. Scarborough、Bing-Yan Zhu

  DOI：10.1016/s0960-894x(02)01037-5

  日期：2003.2

  A series of novel transition state factor Xa inhibitors containing a variety, of lactam ring systems as central templates was synthesized in an expedient manner and allowed for a great deal of structural variability. Among them. the piperazinone-based inhibitors were found to be not only active against factor Xa but also selective over thrombin. Optimization of the P4 moiety yielded several potent compounds with IC50 below 1 nM against factor Xa. (C) 2003 Elsevier Science Ltd. All rights reserved.