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

• ChemBase编号: 422770
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCC(CO)(C)C
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCC(CO)(C)C)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C27H37N3O5/c1-5-20-10-6-7-12-30(20)26(34)23-16-29(14-19-9-8-11-21(13-19)35-4)15-22(24(23)32)25(33)28-17-27(2,3)18-31/h8-9,11,13,15-16,20,31H,5-7,10,12,14,17-18H2,1-4H3,(H,28,33)
• InChIKey: PCEWSRNBIPIFPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834395
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5862253
• LogD (pH = 7.4): 2.586227
• Log P: 2.586227
• 摩尔折射率: 135.4718 cm^3
• 极化性: 51.993046 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -5.88
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 7