[1-[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] 3,4-dimethoxybenzoate | 1395348-00-1

• 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: [1-[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] 3,4-dimethoxybenzoate
• CAS: 1395348-00-1
• 化学式: C₂₅H₂₈F₂N₄O₅
• 分子量: 502.518
• InChiKey: SOSCWGZBEFQZHM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  36
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  98.9
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole methanesulfonate 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 15.0h， 生成 [1-[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] 3,4-dimethoxybenzoate
  参考文献：
  名称：

  Synthesis and Biological Evaluation of Triazole Derivatives as Potential Antifungal Agent

  摘要：

  A series of triazole antifungal agents with piperidine side chains were designed and synthesized. Results of preliminary antifungal tests against eight human pathogenic fungi in vitro showed that all the title compounds exhibited excellent activities with broad spectrum. Moreover, a molecular model for the binding between compound 12 and the active site of CACYP51 was provided based on the computational docking results. The side chain of the compound 12 is oriented into substrate access channel 2 (FG loop) and forms hydrophobic and van der waals interactions with surrounding hydrophobic residues. The phenyl group of the side chain can interact with the phenyl group of Phe380 through the formation of π‐π face‐to‐edge interaction.

  DOI：

  10.1111/j.1747-0285.2012.01398.x