2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 678332
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(onc1CC1CCN(CC1)C)c1nc(n2cnnc2)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C16H19N7O/c1-22-7-5-12(6-8-22)9-14-20-16(24-21-14)13-3-2-4-15(19-13)23-10-17-18-11-23/h2-4,10-12H,5-9H2,1H3
• InChIKey: YABQLXZPMRRWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8274932
• LogD (pH = 7.4): -0.11828526
• Log P: 1.3422242
• 摩尔折射率: 112.6507 cm^3
• 极化性: 33.99463 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4