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

• ChemBase编号: 712044
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O4S/c1-10-7-13(15(20)17-11(10)2)14(19)16-8-12-5-4-6-18(9-12)23(3,21)22/h7,12H,4-6,8-9H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: MXSAVVVXXSTEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2828324
• LogD (pH = 7.4): -1.2829267
• Log P: -1.2828308
• 摩尔折射率: 88.9821 cm^3
• 极化性: 34.221794 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -0.25
• LOG S: -2.79
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 3