3-[5-(piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 307178
• 分子式: C12H14N4O
• 平均质量: 230.26576
• 单一同位素质量: 230.11676109
• SMILES: n1c(noc1C1CNCCC1)c1cnccc1
• Canonical SMILES: C1CCC(CN1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C12H14N4O/c1-3-9(7-13-5-1)11-15-12(17-16-11)10-4-2-6-14-8-10/h1,3,5,7,10,14H,2,4,6,8H2
• InChIKey: WJABBJUGFLNJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 3-(5-piperidin-3-yl-1,2,4-oxadiazol-3-yl)pyridine

登记号

• CAS号: 915924-54-8
• MDL号: MFCD08691548

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9535806
• LogD (pH = 7.4): -0.6090944
• Log P: 1.2853813
• 摩尔折射率: 74.6466 cm^3
• 极化性: 24.747505 Å^3
• 极化表面积: 63.84 Å^2