6-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 761113
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H27N3O4S/c1-5-15-12(2)9-14(17(22)19(15)3)16(21)18-10-13-7-6-8-20(11-13)25(4,23)24/h9,13H,5-8,10-11H2,1-4H3,(H,18,21)
• InChIKey: NXWVTRPSWPTZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 6-ethyl-1,5-dimethyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53663284
• LogD (pH = 7.4): -0.53663236
• Log P: -0.53663236
• 摩尔折射率: 98.4028 cm^3
• 极化性: 37.883564 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.43
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4