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

• ChemBase编号: 432216
• 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(CC(C)C)C)cn(c1)Cc1cc(OC)ccc1)C(=O)N1C(CC)CCCC1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)N(CC(C)C)C)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C27H37N3O4/c1-6-21-11-7-8-13-30(21)27(33)24-18-29(16-20-10-9-12-22(14-20)34-5)17-23(25(24)31)26(32)28(4)15-19(2)3/h9-10,12,14,17-19,21H,6-8,11,13,15-16H2,1-5H3
• InChIKey: UAMFJSXDMHBBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-[(2-ethyl-1-piperidinyl)carbonyl]-N-isobutyl-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): 3.7126715
• LogD (pH = 7.4): 3.7126734
• Log P: 3.7126734
• 摩尔折射率: 134.1957 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -5.0
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5