N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 407783
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cn(c(=O)cc2)C)CCC1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H21N3O4S/c1-16-10-12(5-6-13(16)18)14(19)15-8-11-4-3-7-17(9-11)22(2,20)21/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,15,19)
• InChIKey: LJIDAPQKCJZIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.165256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6567789
• LogD (pH = 7.4): -1.656778
• Log P: -1.656778
• 摩尔折射率: 83.7026 cm^3
• 极化性: 32.393135 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.98
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 3