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

• ChemBase编号: 467407
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)N1CC(CCC1)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C29H37N3O4/c1-21-9-8-16-32(17-21)29(35)25-20-31(18-23-12-6-7-13-26(23)36-2)19-24(27(25)33)28(34)30-15-14-22-10-4-3-5-11-22/h6-7,10,12-13,19-21H,3-5,8-9,11,14-18H2,1-2H3,(H,30,34)
• InChIKey: HWWNWXMENFBPOZ-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]-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-[(2-methoxyphenyl)methyl]-5-(3-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1-(2-methoxybenzyl)-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3442335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7458873
• LogD (pH = 7.4): 3.7458882
• Log P: 3.7458882
• 摩尔折射率: 142.3566 cm^3
• 极化性: 54.073746 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: 2.92
• LOG S: -6.99
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7