3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1,3,4,5-tetrahydro-benzo[b]azepin-2-one | 307335-61-1

• 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: 3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
• 英文别名: 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
• CAS: 307335-61-1
• 化学式: C₂₁H₂₄ClN₃O
• 分子量: 369.894
• InChiKey: XDOUPAPTLSROOR-UHFFFAOYSA-N

物化性质

• 沸点：
  547.2±50.0 °C(Predicted)
• 密度：
  1.237±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  35.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  碘乙烷 、 3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1,3,4,5-tetrahydro-benzo[b]azepin-2-one 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 生成 3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1-ethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
  参考文献：
  名称：

  Design, synthesis, and discovery of 3-piperazinyl-3,4-dihydro-2(1H)-quinolinone derivatives

  摘要：

  3-Piperazinyl-3,4-dihydro-2(1H)-quinolinone derivatives (delta-lactams) were designed, synthesized, and identified as a new series of mixed dopamine D-2/D-4 receptor antagonists. To further the structure-activity relationship (SAR) study, 3-piperazinylindolin-2-ones (gamma-lactams) and 3-piperazinyl-3H,4H,5H-benzo[f]azepin-2-ones (E-lactams) were also prepared and examined. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00421-2
• 作为产物：
  描述：

  1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮 在 碘代三甲硅烷 、 四甲基乙二胺 、 potassium carbonate 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 16.5h， 生成 3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
  参考文献：
  名称：

  Design, synthesis, and discovery of 3-piperazinyl-3,4-dihydro-2(1H)-quinolinone derivatives

  摘要：

  3-Piperazinyl-3,4-dihydro-2(1H)-quinolinone derivatives (delta-lactams) were designed, synthesized, and identified as a new series of mixed dopamine D-2/D-4 receptor antagonists. To further the structure-activity relationship (SAR) study, 3-piperazinylindolin-2-ones (gamma-lactams) and 3-piperazinyl-3H,4H,5H-benzo[f]azepin-2-ones (E-lactams) were also prepared and examined. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00421-2

文献信息

• Design, synthesis, and discovery of 3-piperazinyl-3,4-dihydro-2(1H)-quinolinone derivatives
  作者：He Zhao、Andrew Thurkauf、Julia Braun、Robin Brodbeck、Andrzej Kieltyka

  DOI：10.1016/s0960-894x(00)00421-2

  日期：2000.9

  3-Piperazinyl-3,4-dihydro-2(1H)-quinolinone derivatives (delta-lactams) were designed, synthesized, and identified as a new series of mixed dopamine D-2/D-4 receptor antagonists. To further the structure-activity relationship (SAR) study, 3-piperazinylindolin-2-ones (gamma-lactams) and 3-piperazinyl-3H,4H,5H-benzo[f]azepin-2-ones (E-lactams) were also prepared and examined. (C) 2000 Elsevier Science Ltd. All rights reserved.