1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 777569
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C29H33N3O4/c1-20-9-11-22(12-10-20)15-30-28(34)25-18-31(17-23-7-4-8-24(14-23)36-3)19-26(27(25)33)29(35)32-13-5-6-21(2)16-32/h4,7-12,14,18-19,21H,5-6,13,15-17H2,1-3H3,(H,30,34)
• InChIKey: LCQABEAPEONGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(3-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-(4-methylbenzyl)-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.034823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.908463
• LogD (pH = 7.4): 3.908464
• Log P: 3.908464
• 摩尔折射率: 140.7374 cm^3
• 极化性: 53.50769 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.96
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6