3-(4-chlorophenyl)-1-(3-(11,12-dihydrodibenzo[b,f]azocin-5(6H)-yl)propyl)piperidin-3-ol | 1214734-05-0

• 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: 3-(4-chlorophenyl)-1-(3-(11,12-dihydrodibenzo[b,f]azocin-5(6H)-yl)propyl)piperidin-3-ol
• 英文别名: 3-(4-chlorophenyl)-1-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)propyl]piperidin-3-ol
• CAS: 1214734-05-0
• 化学式: C₂₉H₃₃ClN₂O
• 分子量: 461.047
• InChiKey: ZGQISSOJKMZEHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  26.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(4-chlorophenyl)-1-(3-(11,12-dihydrodibenzo[b,f]azocin-5(6H)-yl)propyl)piperidin-3-ol 、 富马酸 以 乙醚 、 乙酸乙酯 为溶剂， 以17%的产率得到3-(4-chlorophenyl)-1-(3-(11,12-dihydrodibenzo[b,f]azocin-5(6H)-yl)propyl)piperidin-3-ol fumarate
  参考文献：
  名称：

  Identification of novel allosteric nonpeptidergic inhibitors of the human cytomegalovirus-encoded chemokine receptor US28

  摘要：

  Human cytomegalovirus ( HCMV) is a widespread human pathogen, possessing onco-modulatory properties. Constitutive signaling of the HCMV-encoded chemokine receptor US28 and its ability to bind a broad spectrum of chemokines might facilitate HCMV-associated tumor progression. Novel nonpeptidergic chemotypes were identified as neutral antagonists or inverse agonists on US28, that allosterically inhibit chemokine binding to US28. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.11.060
• 作为产物：
  描述：

  3-(4-chlorophenyl)piperidin-3-ol 、 5-(3-chloropropyl)-5,6,11,12-tetrahydrodibenzo[b,f]azocine 在 sodium carbonate 、 sodium iodide 作用下， 以 乙腈 为溶剂， 160.0 ℃ 、1.72 MPa 条件下， 反应 0.25h， 以77 mg的产率得到3-(4-chlorophenyl)-1-(3-(11,12-dihydrodibenzo[b,f]azocin-5(6H)-yl)propyl)piperidin-3-ol
  参考文献：
  名称：

  Identification of novel allosteric nonpeptidergic inhibitors of the human cytomegalovirus-encoded chemokine receptor US28

  摘要：

  Human cytomegalovirus ( HCMV) is a widespread human pathogen, possessing onco-modulatory properties. Constitutive signaling of the HCMV-encoded chemokine receptor US28 and its ability to bind a broad spectrum of chemokines might facilitate HCMV-associated tumor progression. Novel nonpeptidergic chemotypes were identified as neutral antagonists or inverse agonists on US28, that allosterically inhibit chemokine binding to US28. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.11.060