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

• ChemBase编号: 581095
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H34N4O4/c1-5-26-24(31)20-16-28(14-18(2)3)17-21(23(20)30)25(32)29-12-10-27(11-13-29)15-19-8-6-7-9-22(19)33-4/h6-9,16-18H,5,10-15H2,1-4H3,(H,26,31)
• InChIKey: QLFUMYVBBPABQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3430605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4010961
• LogD (pH = 7.4): 1.8916974
• Log P: 1.9034613
• 摩尔折射率: 129.0129 cm^3
• 极化性: 49.2105 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: 1.37
• LOG S: -3.7
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5