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

• ChemBase编号: 630333
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)Cc2cccc(c2)C)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C28H40N4O3/c1-20(2)9-10-29-27(34)24-18-31(16-21(3)4)19-25(26(24)33)28(35)32-13-11-30(12-14-32)17-23-8-6-7-22(5)15-23/h6-8,15,18-21H,9-14,16-17H2,1-5H3,(H,29,34)
• InChIKey: LOPOYEHWKBBUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.447695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8143997
• LogD (pH = 7.4): 3.7802808
• Log P: 3.828664
• 摩尔折射率: 141.2645 cm^3
• 极化性: 53.975346 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.63
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7