2-(4-Aminomethyl-piperidin-1-yl)-benzoic acid methyl ester | 864934-28-1

• 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-(4-Aminomethyl-piperidin-1-yl)-benzoic acid methyl ester
• 英文别名: methyl 2-[4-(aminomethyl)piperidin-1-yl]benzoate
• CAS: 864934-28-1
• 化学式: C₁₄H₂₀N₂O₂
• 分子量: 248.325
• InChiKey: CBGJPRQBYAPTBA-UHFFFAOYSA-N

物化性质

• 沸点：
  391.9±17.0 °C(Predicted)
• 密度：
  1.106±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.65
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  55.56
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-(4-Aminomethyl-piperidin-1-yl)-benzoic acid methyl ester 在 TEA 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 tin(ll) chloride 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-(4-{[3-(2-Cyano-acetylamino)-4-methyl-pyridin-2-ylamino]-methyl}-piperidin-1-yl)-benzoic acid methyl ester
  参考文献：
  名称：

  Bradykinin B1 antagonists: SAR studies in the 2,3-diaminopyridine series

  摘要：

  SAR study of the biphenyl region of 2,3-diaminopyridine bradykinin B-1 antagonists was investigated with non-aromatic carbo- and heterocyclic rings. A piperidine ring was found to be a good replacement for the proximal phenyl ring while replacement of the distal phenyl was optimal with a cyclohexyl group leading to a dramatic improvement in affinity for the B-1 receptor. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.133
• 作为产物：
  描述：

  邻氟苯甲酸甲酯 在 sodium azide 、 TEA 、 水 、 potassium carbonate 、 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-(4-Aminomethyl-piperidin-1-yl)-benzoic acid methyl ester
  参考文献：
  名称：

  Bradykinin B1 antagonists: SAR studies in the 2,3-diaminopyridine series

  摘要：

  SAR study of the biphenyl region of 2,3-diaminopyridine bradykinin B-1 antagonists was investigated with non-aromatic carbo- and heterocyclic rings. A piperidine ring was found to be a good replacement for the proximal phenyl ring while replacement of the distal phenyl was optimal with a cyclohexyl group leading to a dramatic improvement in affinity for the B-1 receptor. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.133

文献信息

• Bradykinin B1 antagonists: SAR studies in the 2,3-diaminopyridine series
  作者：Scott D. Kuduk、Ronald K. Chang、Christina Ng、Kathy L. Murphy、Richard W. Ransom、Cuyue Tang、Thomayant Prueksaritanont、Roger M. Freidinger、Douglas J. Pettibone、Mark G. Bock

  DOI：10.1016/j.bmcl.2005.05.133

  日期：2005.9

  SAR study of the biphenyl region of 2,3-diaminopyridine bradykinin B-1 antagonists was investigated with non-aromatic carbo- and heterocyclic rings. A piperidine ring was found to be a good replacement for the proximal phenyl ring while replacement of the distal phenyl was optimal with a cyclohexyl group leading to a dramatic improvement in affinity for the B-1 receptor. (c) 2005 Elsevier Ltd. All rights reserved.