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

• ChemBase编号: 489022
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(C(=O)NC2CCCCC2)cn(c1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NC2CCCCC2)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C28H37N3O4/c1-3-22-13-7-8-15-31(22)28(34)25-19-30(17-20-10-9-14-23(16-20)35-2)18-24(26(25)32)27(33)29-21-11-5-4-6-12-21/h9-10,14,16,18-19,21-22H,3-8,11-13,15,17H2,1-2H3,(H,29,33)
• InChIKey: GNGXLFHBEWAYEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.129491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.043963
• LogD (pH = 7.4): 4.043965
• Log P: 4.043965
• 摩尔折射率: 136.569 cm^3
• 极化性: 52.475437 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.5
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5