benzyl 3-{[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)formamido]methyl}piperidine-1-carboxylate

• ChemBase编号: 549277
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC1CN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(=O)n(c1)C)OCc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-23-14-18(9-10-19(23)25)20(26)22-12-17-8-5-11-24(13-17)21(27)28-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,22,26)
• InChIKey: HBLZRSJLVKEMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-{[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)formamido]methyl}piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-{[(1-methyl-6-oxopyridin-3-yl)formamido]methyl}piperidine-1-carboxylate
• 别名: benzyl 3-({[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]amino}methyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.352762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1919465
• LogD (pH = 7.4): 1.1919475
• Log P: 1.1919475
• 摩尔折射率: 106.3378 cm^3
• 极化性: 40.344185 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.65
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6