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

• ChemBase编号: 412222
• 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)CCC(C)C)C(=O)NC)C(=O)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H34N4O4/c1-18(2)8-9-28-16-21(24(31)26-3)23(30)22(17-28)25(32)29-12-10-27(11-13-29)15-19-6-5-7-20(14-19)33-4/h5-7,14,16-18H,8-13,15H2,1-4H3,(H,26,31)
• InChIKey: LZIWJXLMNHBPBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.452695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3132879
• LogD (pH = 7.4): 1.8972542
• Log P: 1.9132683
• 摩尔折射率: 128.9423 cm^3
• 极化性: 49.21029 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: -3.87
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6