3-[1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 584018
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C24H32N4O3/c1-17-15-18(2)26-23(30)22(17)24(31)28-13-6-7-19(16-28)9-10-21(29)27(3)14-11-20-8-4-5-12-25-20/h4-5,8,12,15,19H,6-7,9-11,13-14,16H2,1-3H3,(H,26,30)
• InChIKey: CAMKDHDGVFECNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.033964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89590234
• LogD (pH = 7.4): 0.93920404
• Log P: 0.93987787
• 摩尔折射率: 121.5658 cm^3
• 极化性: 46.10872 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -4.98
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 7