N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 501395
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2nc(n3cnnc3)ccc2)CCC1)C
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N6O3S/c1-25(23,24)21-7-3-4-12(9-21)8-16-15(22)13-5-2-6-14(19-13)20-10-17-18-11-20/h2,5-6,10-12H,3-4,7-9H2,1H3,(H,16,22)
• InChIKey: QEOZFNUSSRGSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1362947
• LogD (pH = 7.4): -1.1361941
• Log P: -1.1361928
• 摩尔折射率: 104.0248 cm^3
• 极化性: 35.39815 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.5
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 4