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

• ChemBase编号: 816720
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C)C)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C17H25N3O3/c1-12-9-14(10-15(21)18-12)17(23)20-8-4-5-13(11-20)6-7-16(22)19(2)3/h9-10,13H,4-8,11H2,1-3H3,(H,18,21)
• InChIKey: XVVXEVOGTJHOGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28096136
• LogD (pH = 7.4): -0.28106228
• Log P: -0.28095797
• 摩尔折射率: 90.5758 cm^3
• 极化性: 33.74774 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.22
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4