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

• ChemBase编号: 832432
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1occc1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C28H31N3O4/c32-26-22(27(33)29-25(24-14-9-17-35-24)20-10-3-1-4-11-20)18-31(21-12-5-6-13-21)19-23(26)28(34)30-15-7-2-8-16-30/h1,3-4,9-11,14,17-19,21,25H,2,5-8,12-13,15-16H2,(H,29,33)
• InChIKey: OQBGOPGGBZISNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.254234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.662456
• LogD (pH = 7.4): 3.6624513
• Log P: 3.6624568
• 摩尔折射率: 133.2357 cm^3
• 极化性: 50.89075 Å^3
• 极化表面积: 82.86 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: 2.18
• LOG S: -7.13
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6