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

• ChemBase编号: 640632
• 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)c2cc(n3cnnc3)ncc2)CCC1)C
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N6O3S/c1-25(23,24)21-6-2-3-12(9-21)8-17-15(22)13-4-5-16-14(7-13)20-10-18-19-11-20/h4-5,7,10-12H,2-3,6,8-9H2,1H3,(H,17,22)
• InChIKey: ROSBHQKUKILHIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.550177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5223774
• LogD (pH = 7.4): -1.5220474
• Log P: -1.5220431
• 摩尔折射率: 104.3968 cm^3
• 极化性: 35.393314 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: -0.96
• LOG S: -2.35
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 4