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

• ChemBase编号: 549334
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)c2ccc(cc2)C)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C27H32N4O4/c1-19(2)16-29-17-23(26(33)28-15-22-5-4-14-35-22)25(32)24(18-29)27(34)31-12-10-30(11-13-31)21-8-6-20(3)7-9-21/h4-9,14,17-19H,10-13,15-16H2,1-3H3,(H,28,33)
• InChIKey: BEXXDVLPTYHIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1594841
• LogD (pH = 7.4): 3.1689897
• Log P: 3.169113
• 摩尔折射率: 135.7317 cm^3
• 极化性: 50.851597 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: 1.46
• LOG S: -6.34
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 6