3-[(piperidin-1-yl)methyl]-5-pyrazin-2-yl-1,3,4-oxadiazol-2(3H)-one | 1174903-65-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 3-[(piperidin-1-yl)methyl]-5-pyrazin-2-yl-1,3,4-oxadiazol-2(3H)-one
• 英文别名: 3-(Piperidin-1-ylmethyl)-5-pyrazin-2-yl-1,3,4-oxadiazol-2-one
• CAS: 1174903-65-1
• 化学式: C₁₂H₁₅N₅O₂
• 分子量: 261.283
• InChiKey: JEDVTTMHIAAALO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  70.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  哌啶 、 聚合甲醛 、 5-(pyrazin-2-yl)-1,3,4-oxadiazole-2(3H)-one 以 乙醇 、 水 为溶剂， 以44%的产率得到3-[(piperidin-1-yl)methyl]-5-pyrazin-2-yl-1,3,4-oxadiazol-2(3H)-one
  参考文献：
  名称：

  Antimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations

  摘要：

  3H-1,3,4-Oxadiazol-2-one derivatives were synthesized and tested for their in vitro antimycobacterial activity. Oxadiazolone derivatives showed an interesting antimycobacterial activity against the reference strain of Mycobacterium tuberculosis H37Rv. Molecular modeling investigations were performed and showed that the active compounds possess all necessary features to target the protein active site of the mycobacterial cytochrome P450-dependent sterol 14 alpha-demethylase in the sterol biosynthesis pathway as the calculated free energy of binding were in agreement with the corresponding MIC values. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.04.055

文献信息

• Antimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations
  作者：Daniele Zampieri、Maria Grazia Mamolo、Erik Laurini、Maurizio Fermeglia、Paola Posocco、Sabrina Pricl、Elena Banfi、Giuditta Scialino、Luciano Vio

  DOI：10.1016/j.bmc.2009.04.055

  日期：2009.7

  3H-1,3,4-Oxadiazol-2-one derivatives were synthesized and tested for their in vitro antimycobacterial activity. Oxadiazolone derivatives showed an interesting antimycobacterial activity against the reference strain of Mycobacterium tuberculosis H37Rv. Molecular modeling investigations were performed and showed that the active compounds possess all necessary features to target the protein active site of the mycobacterial cytochrome P450-dependent sterol 14 alpha-demethylase in the sterol biosynthesis pathway as the calculated free energy of binding were in agreement with the corresponding MIC values. (C) 2009 Elsevier Ltd. All rights reserved.