N-[furan-2-yl(phenyl)methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 477382
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c1(c(=O)c(C(=O)NC(c2occc2)c2ccccc2)cn(c1)CC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2ccco2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C27H31N3O4/c1-19(2)16-29-17-21(25(31)22(18-29)27(33)30-13-7-4-8-14-30)26(32)28-24(23-12-9-15-34-23)20-10-5-3-6-11-20/h3,5-6,9-12,15,17-19,24H,4,7-8,13-14,16H2,1-2H3,(H,28,32)
• InChIKey: HWRIUHCNATUCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[furan-2-yl(phenyl)methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[furan-2-yl(phenyl)methyl]-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-[2-furyl(phenyl)methyl]-1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.281791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5520573
• LogD (pH = 7.4): 3.552053
• Log P: 3.552058
• 摩尔折射率: 130.5667 cm^3
• 极化性: 49.776463 Å^3
• 极化表面积: 82.86 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: 2.16
• LOG S: -6.36
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6