N-benzyl-N-methyl-1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 611113
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCC(C(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)c1cccn(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-22-12-6-9-18(20(22)26)21(27)24-13-10-17(11-14-24)19(25)23(2)15-16-7-4-3-5-8-16/h3-9,12,17H,10-11,13-15H2,1-2H3
• InChIKey: JVNNARCIYJVBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-1-(1-methyl-2-oxopyridine-3-carbonyl)piperidine-4-carboxamide
• 别名: N-benzyl-N-methyl-1-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9061831
• LogD (pH = 7.4): 0.90618384
• Log P: 0.90618384
• 摩尔折射率: 105.242 cm^3
• 极化性: 39.63827 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.18
• LOG S: -3.34
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4