N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 761745
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C28H35N3O4/c1-35-25-13-7-6-12-22(25)18-30-19-23(27(33)29-15-14-21-10-4-2-5-11-21)26(32)24(20-30)28(34)31-16-8-3-9-17-31/h6-7,10,12-13,19-20H,2-5,8-9,11,14-18H2,1H3,(H,29,33)
• InChIKey: WQGBEEHHURCUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-(2-methoxybenzyl)-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.314312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3809147
• LogD (pH = 7.4): 3.3809154
• Log P: 3.3809154
• 摩尔折射率: 137.885 cm^3
• 极化性: 52.233135 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.4
• LOG S: -6.5
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7