| 1415682-60-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• CAS: 1415682-60-8
• 化学式: C₁₁H₇FO₄
• 分子量: 222.173
• InChiKey: HRKQHRKZVVNCPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.51
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 硫酸 、 ammonium acetate 、 N,N'-羰基二咪唑 、 sodium hydroxide 作用下， 以 甲醇 、 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-7-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
  参考文献：
  名称：

  Discovery and evolution of phenoxypiperidine hydroxyamide dual CCR3/H1 antagonists. Part II: Optimising in vivo clearance

  摘要：

  The second part of this communication focuses on the resolution of issues surrounding the series of hydroxyamide phenoxypiperidine CCR3/H-1 dual antagonists described in Part I. This involved further structural exploration directed at reducing metabolism and leading to the identification of compound 60 with a greatly improved in vivo pharmacokinetic profile. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.112
• 作为产物：
  描述：

  2-(carboxymethyl)-5-fluorobenzoic acid 、 原甲酸三甲酯 以 乙酸酐 为溶剂， 生成
  参考文献：
  名称：

  Discovery and evolution of phenoxypiperidine hydroxyamide dual CCR3/H1 antagonists. Part II: Optimising in vivo clearance

  摘要：

  The second part of this communication focuses on the resolution of issues surrounding the series of hydroxyamide phenoxypiperidine CCR3/H-1 dual antagonists described in Part I. This involved further structural exploration directed at reducing metabolism and leading to the identification of compound 60 with a greatly improved in vivo pharmacokinetic profile. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.112