5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 747370
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C
• InChI: InChI=1S/C26H36N4O4/c1-18(2)14-27-25(32)22-16-30(19(3)4)17-23(24(22)31)26(33)29-11-9-28(10-12-29)15-20-7-6-8-21(13-20)34-5/h6-8,13,16-19H,9-12,14-15H2,1-5H3,(H,27,32)
• InChIKey: ZAYSOKVSSFSUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-isopropyl-5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: N-isobutyl-1-isopropyl-5-{[4-(3-methoxybenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.364191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7200557
• LogD (pH = 7.4): 2.3040223
• Log P: 2.3200364
• 摩尔折射率: 133.4317 cm^3
• 极化性: 51.04969 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.23
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5