1-methyl-4-pyridin-3-ylpiperidine-4-carboxylic acid | 855291-52-0

• 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: 1-methyl-4-pyridin-3-ylpiperidine-4-carboxylic acid
• CAS: 855291-52-0
• 化学式: C₁₂H₁₆N₂O₂
• 分子量: 220.271
• InChiKey: YVPRSBARKVTHCZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.13
• 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：
  0.5
• 拓扑面积：
  53.43
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-methyl-4-pyridin-3-ylpiperidine-4-carboxylic acid 在 1-羟基苯并三唑 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-methyl-4-pyridin-3-ylpiperidine-4-carbonyl)amino]propanoic acid
  参考文献：
  名称：

  N-(Arylacetyl)-biphenylalanines as Potent VLA-4 Antagonists

  摘要：

  A series of potent N-(aralkyl-, arylcycloalkyl-, and heteroaryl-acyl)-4-biphenylalanine VLA-4 antagonists was prepared by rapid analogue methods using solid-phase chemistry. Further optimization led to several highly potent compounds (IC50 < 1 nM). Evaluation of rat pharmacokinetic revealed generally high clearance. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00366-9
• 作为产物：
  描述：

  3-吡啶乙酸乙酯 在 sodium hydroxide 、 potassium hydride 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 1-methyl-4-pyridin-3-ylpiperidine-4-carboxylic acid
  参考文献：
  名称：

  N-(Arylacetyl)-biphenylalanines as Potent VLA-4 Antagonists

  摘要：

  A series of potent N-(aralkyl-, arylcycloalkyl-, and heteroaryl-acyl)-4-biphenylalanine VLA-4 antagonists was prepared by rapid analogue methods using solid-phase chemistry. Further optimization led to several highly potent compounds (IC50 < 1 nM). Evaluation of rat pharmacokinetic revealed generally high clearance. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00366-9

文献信息

• N-(Arylacetyl)-biphenylalanines as Potent VLA-4 Antagonists
  作者：Bing Li、Stephen E de Laszlo、Theodore M Kamenecka、Ihor E Kopka、Philippe L Durette、Thomas Lanza, Jr、Malcolm MacCoss、Sharon Tong、Richard A Mumford、Ermengilda D McCauley、Gail Van Riper、John A Schmidt、William K Hagmann

  DOI：10.1016/s0960-894x(02)00366-9

  日期：2002.8

  A series of potent N-(aralkyl-, arylcycloalkyl-, and heteroaryl-acyl)-4-biphenylalanine VLA-4 antagonists was prepared by rapid analogue methods using solid-phase chemistry. Further optimization led to several highly potent compounds (IC50 < 1 nM). Evaluation of rat pharmacokinetic revealed generally high clearance. (C) 2002 Elsevier Science Ltd. All rights reserved.