N-methyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide | 1155069-93-4

• 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: N-methyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• CAS: 1155069-93-4
• 化学式: C₁₃H₁₉N₃O
• mdl: MFCD12530939
• 分子量: 233.313
• InChiKey: MSVYORPDTOHLNW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.538
• 拓扑面积：
  45.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-bromo-1-methyl-1-H-pyrrolo[2,3-b]pyridine-3-carbaldehyde 、 N-methyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide 在 tris-(dibenzylideneacetone)dipalladium(0) 、 dipotassium hydrogenphosphate 、 2-二环己膦基-2'-(N,N-二甲胺)-联苯 作用下， 以 1,4-二氧六环 为溶剂， 生成 1-(3-formyl-1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
  参考文献：
  名称：

  4-Substituted-7-azaindoles bearing a ureidobenzofuranone moiety as potent and selective, ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR)

  摘要：

  A series of 5-ureidobenzofuranones was discovered as potent and selective inhibitors of mTOR with good cellular activity. Molecular modeling studies revealed several hydrogen bond interactions of the ureido group with the enzyme at the ATP-binding site. Furthermore, modeling showed that the ureido group is best situated at C-5 of the benzofuranone. Syntheses of 4-ureido and 5-ureidobenzofuranones are presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.012

文献信息

• 4-Substituted-7-azaindoles bearing a ureidobenzofuranone moiety as potent and selective, ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR)
  作者：Hwei-Ru Tsou、Gloria MacEwan、Gary Birnberg、Nan Zhang、Natasja Brooijmans、Lourdes Toral-Barza、Irwin Hollander、Semiramis Ayral-Kaloustian、Ker Yu

  DOI：10.1016/j.bmcl.2010.02.012

  日期：2010.4

  A series of 5-ureidobenzofuranones was discovered as potent and selective inhibitors of mTOR with good cellular activity. Molecular modeling studies revealed several hydrogen bond interactions of the ureido group with the enzyme at the ATP-binding site. Furthermore, modeling showed that the ureido group is best situated at C-5 of the benzofuranone. Syntheses of 4-ureido and 5-ureidobenzofuranones are presented. (C) 2010 Elsevier Ltd. All rights reserved.