3-[(3-硝基-2-吡啶基)氨基]-1-哌啶甲酸叔丁酯 | 939986-16-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 3-[(3-硝基-2-吡啶基)氨基]-1-哌啶甲酸叔丁酯
• 英文名称: 3-(3-Nitro-pyridin-2-ylamino)-piperidine-1-carboxylic acid tert-butyl ester
• 英文别名: tert-butyl 3-[(3-nitropyridin-2-yl)amino]piperidine-1-carboxylate
• CAS: 939986-16-0
• 化学式: C₁₅H₂₂N₄O₄
• mdl: MFCD09607528
• 分子量: 322.364
• InChiKey: VEACKSITCSNUAH-UHFFFAOYSA-N

物化性质

• 密度：
  1.265

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-[(3-硝基-2-吡啶基)氨基]-1-哌啶甲酸叔丁酯 在 palladium 10% on activated carbon 、 氢气 作用下， 以 四氢呋喃 为溶剂， 60.0 ℃ 、101.33 kPa 条件下， 生成 tert-butyl 3-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
  参考文献：
  名称：

  Identification of potent, noncovalent fatty acid amide hydrolase (FAAH) inhibitors

  摘要：

  Starting from a series of ureas that were determined to be mechanism-based inhibitors of FAAH, several spirocyclic ureas and lactams were designed and synthesized. These efforts identified a series of novel, noncovalent FAAH inhibitors with in vitro potency comparable to known covalent FAAH inhibitors. The mechanism of action for these compounds was determined through a combination of SAR and co-crystallography with rat FAAH. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.052
• 作为产物：
  描述：

  硝基氯苯 、 1-叔丁氧羰基-3-氨基哌啶 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-[(3-硝基-2-吡啶基)氨基]-1-哌啶甲酸叔丁酯
  参考文献：
  名称：

  Identification of potent, noncovalent fatty acid amide hydrolase (FAAH) inhibitors

  摘要：

  Starting from a series of ureas that were determined to be mechanism-based inhibitors of FAAH, several spirocyclic ureas and lactams were designed and synthesized. These efforts identified a series of novel, noncovalent FAAH inhibitors with in vitro potency comparable to known covalent FAAH inhibitors. The mechanism of action for these compounds was determined through a combination of SAR and co-crystallography with rat FAAH. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.052

文献信息

• Identification of potent, noncovalent fatty acid amide hydrolase (FAAH) inhibitors
  作者：Darin J. Gustin、Zhihua Ma、Xiaoshan Min、Yihong Li、Christine Hedberg、Cris Guimaraes、Amy C. Porter、Michelle Lindstrom、Dianna Lester-Zeiner、Guifen Xu、Timothy J. Carlson、Shouhua Xiao、Cesar Meleza、Richard Connors、Zhulun Wang、Frank Kayser

  DOI：10.1016/j.bmcl.2011.02.052

  日期：2011.4

  Starting from a series of ureas that were determined to be mechanism-based inhibitors of FAAH, several spirocyclic ureas and lactams were designed and synthesized. These efforts identified a series of novel, noncovalent FAAH inhibitors with in vitro potency comparable to known covalent FAAH inhibitors. The mechanism of action for these compounds was determined through a combination of SAR and co-crystallography with rat FAAH. (C) 2011 Elsevier Ltd. All rights reserved.