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

• ChemBase编号: 387742
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C26H36N4O4/c1-18(2)14-29-16-22(25(32)27-19(3)4)24(31)23(17-29)26(33)30-11-9-28(10-12-30)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: YDNPEVMTLRHWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.275445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7200558
• 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: -3.96
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5