1-[4-[2-[1-(6-Chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]propan-1-one

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-[4-[2-[1-(6-Chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]propan-1-one
• 英文别名: 1-[4-[2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]propan-1-one
• 化学式: C₂₀H₂₄ClN₃O₂
• 分子量: 373.882
• InChiKey: ILSBPTPRHHVEAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  26
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  55.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-氯苯甲酰乙腈 、 1-[4-[2-[1-(6-Chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]propan-1-one 以 乙醇 、 水 为溶剂， 生成 1-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]-N-methoxy-propan-1-imine
  参考文献：
  名称：

  An Orally Bioavailable Oxime Ether Capsid Binder with Potent Activity against Human Rhinovirus

  摘要：

  A series of capsid-binding compounds was screened against human rhinovirus (HRV) using a CPE based assay. The ethyl oxime ether 14 was found to have outstanding anti-HRV activity (median IC50 4.75 ng/mL), and unlike the equivalent ethyl ester compound 3 (Pirodavir), it has good oral bioavailability, making it a promising development candidate. Compound 14 illustrates that an oxime ether group can act as a metabolically stable bioisostere for an ester functionality.

  DOI：

  10.1021/jm0202876
• 作为产物：
  描述：

  4-羟基苯丙酮 、 1-(6-氯-3-哒嗪基)-4-哌啶乙醇 生成 1-[4-[2-[1-(6-Chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]propan-1-one
  参考文献：
  名称：

  An Orally Bioavailable Oxime Ether Capsid Binder with Potent Activity against Human Rhinovirus

  摘要：

  A series of capsid-binding compounds was screened against human rhinovirus (HRV) using a CPE based assay. The ethyl oxime ether 14 was found to have outstanding anti-HRV activity (median IC50 4.75 ng/mL), and unlike the equivalent ethyl ester compound 3 (Pirodavir), it has good oral bioavailability, making it a promising development candidate. Compound 14 illustrates that an oxime ether group can act as a metabolically stable bioisostere for an ester functionality.

  DOI：

  10.1021/jm0202876