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

• ChemBase编号: 639613
• 分子式: C26H39N3O4
• 平均质量: 457.60556
• 单一同位素质量: 457.29405674
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H39N3O4/c1-19-11-13-29(14-12-19)26(32)23-18-28(16-21-10-7-15-33-21)17-22(24(23)30)25(31)27-20-8-5-3-2-4-6-9-20/h17-21H,2-16H2,1H3,(H,27,31)
• InChIKey: WORXFTBPOYFMTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.254463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1328099
• LogD (pH = 7.4): 3.1328108
• Log P: 3.1328108
• 摩尔折射率: 128.5557 cm^3
• 极化性: 49.549057 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -6.36
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5