N-cyclooctyl-1-(2-methoxyethyl)-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 864208
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)N1CC(CCC1)C
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C24H37N3O4/c1-18-9-8-12-27(15-18)24(30)21-17-26(13-14-31-2)16-20(22(21)28)23(29)25-19-10-6-4-3-5-7-11-19/h16-19H,3-15H2,1-2H3,(H,25,29)
• InChIKey: GCDMLGWNTFBYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-(2-methoxyethyl)-5-(3-methylpiperidine-1-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-1-(2-methoxyethyl)-5-(3-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-cyclooctyl-1-(2-methoxyethyl)-5-[(3-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.373242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7451987
• LogD (pH = 7.4): 2.7452
• Log P: 2.7452002
• 摩尔折射率: 121.2675 cm^3
• 极化性: 46.59631 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.47
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5