| 1602575-02-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• CAS: 1602575-02-9
• 化学式: C₂₈H₃₃F₃N₄O₃
• 分子量: 530.59
• InChiKey: HCDINZUXSJLBLX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.74
• 重原子数：
  38.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  67.79
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 生成 2-(4-(5-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydrobenzofuran-2-yl)piperidin-1-yl)-5-(trifluoromethyl)pyrimidine
  参考文献：
  名称：

  Synthesis and structure–activity relationship of dihydrobenzofuran derivatives as novel human GPR119 agonists

  摘要：

  Through appropriate medicinal chemistry design tactics and computer-assisted conformational modeling, the initial lead A was evolved into a series of dihydrobenzofuran derivatives 3 as potent GPR119 agonists. This Letter describes the optimization of general structure 3, including the substituent(s) on dihydrobenzofuran, the R-1 attachment on right-hand piperidine nitrogen, and the left-hand piperidine/piperazine and its attachment R-2. The efforts led to the identification of compounds 13c and 24 as potent human GPR119 modulators with favorable metabolic stability, ion channel activity, and PXR profiles. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.03.096
• 作为产物：
  描述：

  4-(2-苯并呋喃)-哌啶 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 四(三苯基膦)钯 、 palladium 10% on activated carbon 、 氢气 、 potassium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 100.0 ℃ 、379.22 kPa 条件下， 生成
  参考文献：
  名称：

  Synthesis and structure–activity relationship of dihydrobenzofuran derivatives as novel human GPR119 agonists

  摘要：

  Through appropriate medicinal chemistry design tactics and computer-assisted conformational modeling, the initial lead A was evolved into a series of dihydrobenzofuran derivatives 3 as potent GPR119 agonists. This Letter describes the optimization of general structure 3, including the substituent(s) on dihydrobenzofuran, the R-1 attachment on right-hand piperidine nitrogen, and the left-hand piperidine/piperazine and its attachment R-2. The efforts led to the identification of compounds 13c and 24 as potent human GPR119 modulators with favorable metabolic stability, ion channel activity, and PXR profiles. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.03.096