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

• ChemBase编号: 865360
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(n2cnnc2)ncc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C16H19N7O/c1-22-6-3-12(4-7-22)8-14-20-16(24-21-14)13-2-5-17-15(9-13)23-10-18-19-11-23/h2,5,9-12H,3-4,6-8H2,1H3
• InChIKey: RSNOJBHPEMWVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-2-(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): -2.2182462
• LogD (pH = 7.4): -0.5106525
• Log P: 0.9551111
• 摩尔折射率: 113.0227 cm^3
• 极化性: 33.98565 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: 0.67
• LOG S: -1.14
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4