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

• ChemBase编号: 819301
• 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)N1CCC(CC1)C
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C29H33N3O4/c1-20-7-9-22(10-8-20)16-30-28(34)25-18-31(17-23-5-4-6-24(15-23)36-3)19-26(27(25)33)29(35)32-13-11-21(2)12-14-32/h4-10,15,18-19,21H,11-14,16-17H2,1-3H3,(H,30,34)
• InChIKey: OLUVKEPDNDMHDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9396105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8305097
• LogD (pH = 7.4): 3.8305104
• Log P: 3.8305104
• 摩尔折射率: 140.8144 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: -7.32
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6