N-ethyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 595138
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn(Cc2cccc(c2)OC)cc(c1=O)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C24H31N3O4/c1-4-18-10-6-7-12-27(18)24(30)21-16-26(14-17-9-8-11-19(13-17)31-3)15-20(22(21)28)23(29)25-5-2/h8-9,11,13,15-16,18H,4-7,10,12,14H2,1-3H3,(H,25,29)
• InChIKey: GPEZRBSXOURSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxopyridine-3-carboxamide
• 别名: N-ethyl-5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.184523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6015005
• LogD (pH = 7.4): 2.6015022
• Log P: 2.6015022
• 摩尔折射率: 120.3034 cm^3
• 极化性: 45.842766 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: 1.28
• LOG S: -5.18
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4