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

• ChemBase编号: 851653
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C28H31N3O4/c1-20-9-11-21(12-10-20)16-29-27(33)24-18-30(17-22-7-6-8-23(15-22)35-2)19-25(26(24)32)28(34)31-13-4-3-5-14-31/h6-12,15,18-19H,3-5,13-14,16-17H2,1-2H3,(H,29,33)
• InChIKey: KMPSZLFIVUUALB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.000507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5434906
• LogD (pH = 7.4): 3.5434911
• Log P: 3.5434911
• 摩尔折射率: 136.2658 cm^3
• 极化性: 51.6666 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: 2.17
• LOG S: -6.47
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6