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

• ChemBase编号: 754798
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(C(=O)NC2CC2)cn(c1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NC2CC2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C25H31N3O4/c1-3-19-8-4-5-12-28(19)25(31)22-16-27(14-17-7-6-9-20(13-17)32-2)15-21(23(22)29)24(30)26-18-10-11-18/h6-7,9,13,15-16,18-19H,3-5,8,10-12,14H2,1-2H3,(H,26,30)
• InChIKey: ZPAITWQXQFOUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxopyridine-3-carboxamide
• 别名: N-cyclopropyl-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: 15.021298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.710257
• LogD (pH = 7.4): 2.7102587
• Log P: 2.7102587
• 摩尔折射率: 122.766 cm^3
• 极化性: 46.95735 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: 1.1
• LOG S: -5.43
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5