5-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 834887
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2ccc(cc2C)C)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C28H34N4O4/c1-19(2)16-30-17-23(27(34)29-15-22-6-5-13-36-22)26(33)24(18-30)28(35)32-11-9-31(10-12-32)25-8-7-20(3)14-21(25)4/h5-8,13-14,17-19H,9-12,15-16H2,1-4H3,(H,29,34)
• InChIKey: KZLMORPIUNXQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-N-(2-furylmethyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.117624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6675055
• LogD (pH = 7.4): 3.682341
• Log P: 3.6825342
• 摩尔折射率: 140.7729 cm^3
• 极化性: 52.61396 Å^3
• 极化表面积: 86.1 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: 1.96
• LOG S: -7.01
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 6