4-[2-(1-Ethoxycarbonylmethyl-2-oxo-piperidin-3-yl)-ethyl]-piperidine-1-carboxylic acid tert-butyl ester | 206357-97-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4-[2-(1-Ethoxycarbonylmethyl-2-oxo-piperidin-3-yl)-ethyl]-piperidine-1-carboxylic acid tert-butyl ester
• 英文别名: Tert-butyl 4-[2-[1-(2-ethoxy-2-oxoethyl)-2-oxopiperidin-3-yl]ethyl]piperidine-1-carboxylate
• CAS: 206357-97-3
• 化学式: C₂₁H₃₆N₂O₅
• 分子量: 396.527
• InChiKey: HXSDNXLLIJOFKX-UHFFFAOYSA-N

物化性质

• 沸点：
  524.069±25.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.082±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  28
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  76.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-[2-(1-Ethoxycarbonylmethyl-2-oxo-piperidin-3-yl)-ethyl]-piperidine-1-carboxylic acid tert-butyl ester 在 lithium hydroxide 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成
  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：

  4-乙烯基吡啶 在 platinum(IV) oxide sodium hydroxide 、 氢气 、 sodium ethanolate 、 三乙胺 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 乙腈 为溶剂， -78.0~75.0 ℃ 、275.79 kPa 条件下， 生成 4-[2-(1-Ethoxycarbonylmethyl-2-oxo-piperidin-3-yl)-ethyl]-piperidine-1-carboxylic acid tert-butyl ester
  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