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

• ChemBase编号: 365974
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c(=O)c(C(=O)N(CCCC)C)cn(c1)Cc1cc(OC)ccc1)C(=O)N1C(CC)CCCC1
• Canonical SMILES: CCCCN(C(=O)c1cn(Cc2cccc(c2)OC)cc(c1=O)C(=O)N1CCCCC1CC)C
• InChI: InChI=1S/C27H37N3O4/c1-5-7-14-28(3)26(32)23-18-29(17-20-11-10-13-22(16-20)34-4)19-24(25(23)31)27(33)30-15-9-8-12-21(30)6-2/h10-11,13,16,18-19,21H,5-9,12,14-15,17H2,1-4H3
• InChIKey: VKWZFVQCIZMHGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7922676
• LogD (pH = 7.4): 3.7922692
• Log P: 3.7922692
• 摩尔折射率: 134.3251 cm^3
• 极化性: 51.36152 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -5.25
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5