[5-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl]phenylmethanone

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [5-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl]phenylmethanone
• 英文别名: [5-(2-Hydroxy-3-piperidin-1-ylpropoxy)-3-methyl-1-phenylpyrazol-4-yl]-phenylmethanone
• 化学式: C₂₅H₂₉N₃O₃
• 分子量: 419.524
• InChiKey: BGFGDHPSBVOXRV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  67.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-苯甲酰基-1,2-二氢-5-甲基-2-苯基-3H-吡唑-3-酮 在 sodium hydride 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 [5-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl]phenylmethanone
  参考文献：
  名称：

  Synthesis of pyrazole-based hybrid molecules: Search for potent multidrug resistance modulators

  摘要：

  The hybrid molecules have been designed on the basis of the structural features of pyrazole-based drugs and MDR modulator propafenone. A simple synthetic strategy and solvent-based regio selectivity have been used for the synthesis of newly designed molecules and they are evaluated for their interactions with P-glycoprotein (P-gp). Some of the molecules show considerable interactions with P-gp and compounds 15, 28 and 40 could be the potential candidates for their use as MDR modulators. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.02.046