methyl 3-((2-(4-(2-chlorophenoxy)piperidin-1-yl)-2-oxoethyl)amino)picolinate | 944240-57-7

• 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: methyl 3-((2-(4-(2-chlorophenoxy)piperidin-1-yl)-2-oxoethyl)amino)picolinate
• CAS: 944240-57-7
• 化学式: C₂₀H₂₂ClN₃O₄
• 分子量: 403.865
• InChiKey: VBSPNMOCACRFTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.0
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  80.76
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  methyl 3-((2-(4-(2-chlorophenoxy)piperidin-1-yl)-2-oxoethyl)amino)picolinate 在 lithium hydroxide 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三乙胺 作用下， 生成 N-benzyl-3-[[2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]pyridine-2-carboxamide
  参考文献：
  名称：

  Discovery of 1-(4-phenoxypiperidin-1-yl)-2-arylaminoethanone stearoyl-CoA desaturase 1 inhibitors

  摘要：

  A series of novel stearoyl-CoA desaturase 1 (SCD1) inhibitors were identified by scaffold design based on known SCD1 inhibitors. Large structural changes were made leading to multiple analogs with comparable or improved potency. This approach is valuable for generation of proprietary compounds without conducting a costly high-throughput screening. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.03.099
• 作为产物：
  描述：

  2-chloropyrdin-3-ylaminoacetic acid 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 115.0 ℃ 、413.7 kPa 条件下， 生成 methyl 3-((2-(4-(2-chlorophenoxy)piperidin-1-yl)-2-oxoethyl)amino)picolinate
  参考文献：
  名称：

  Discovery of 1-(4-phenoxypiperidin-1-yl)-2-arylaminoethanone stearoyl-CoA desaturase 1 inhibitors

  摘要：

  A series of novel stearoyl-CoA desaturase 1 (SCD1) inhibitors were identified by scaffold design based on known SCD1 inhibitors. Large structural changes were made leading to multiple analogs with comparable or improved potency. This approach is valuable for generation of proprietary compounds without conducting a costly high-throughput screening. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.03.099