1-Piperidin-4-yl-1,5-dihydro-benzo[e][1,4]oxazepin-2-one | 885484-78-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-Piperidin-4-yl-1,5-dihydro-benzo[e][1,4]oxazepin-2-one
• 英文别名: 1-piperidin-4-yl-5H-4,1-benzoxazepin-2-one
• CAS: 885484-78-6
• 化学式: C₁₄H₁₈N₂O₂
• 分子量: 246.309
• InChiKey: RCSGMHUHIPZQOV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  18.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  41.57
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  5-methanesulfonyl-1-oxiranylmethyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine 、 1-Piperidin-4-yl-1,5-dihydro-benzo[e][1,4]oxazepin-2-one 以 乙醇 为溶剂， 生成 1-(1-{2-Hydroxy-3-[5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl]-propyl}-piperidin-4-yl)-1,5-dihydro-benzo[e][1,4]oxazepin-2-one
  参考文献：
  名称：

  The SAR of 4-substituted (6,6-bicyclic) piperidine cathepsin S inhibitors

  摘要：

  A series of competitive, reversible cathepsin S (CatS) inhibitors was investigated. An earlier disclosure detailed the discovery of the 4-(2-keto-1-benzimidazolinyl)-piperidin-1-yl moiety as an effective replacement for the 4-arylpiperazin-1-yl group found in our screening hit. Continued investigation into replacements for the 4-aryl piperazine resulted in the identification of potentially useful CatS inhibitors with enzymatic and Cellular activity similar to that of JNJ 10329670 as disclosed in a previous publication. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.038
• 作为产物：
  描述：

  4-(2-Carboxymethoxymethyl-phenylamino)-piperidine-1-carboxylic acid tert-butyl ester 在 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.75h， 生成 1-Piperidin-4-yl-1,5-dihydro-benzo[e][1,4]oxazepin-2-one
  参考文献：
  名称：

  The SAR of 4-substituted (6,6-bicyclic) piperidine cathepsin S inhibitors

  摘要：

  A series of competitive, reversible cathepsin S (CatS) inhibitors was investigated. An earlier disclosure detailed the discovery of the 4-(2-keto-1-benzimidazolinyl)-piperidin-1-yl moiety as an effective replacement for the 4-arylpiperazin-1-yl group found in our screening hit. Continued investigation into replacements for the 4-aryl piperazine resulted in the identification of potentially useful CatS inhibitors with enzymatic and Cellular activity similar to that of JNJ 10329670 as disclosed in a previous publication. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.038