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

• ChemBase编号: 432822
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)N1CCCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C25H37N3O4/c29-23-21(24(30)26-19-10-5-2-1-3-6-11-19)17-27(16-20-12-9-15-32-20)18-22(23)25(31)28-13-7-4-8-14-28/h17-20H,1-16H2,(H,26,30)
• InChIKey: SYEVTWMYSLWTKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.329856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8457909
• LogD (pH = 7.4): 2.8457918
• Log P: 2.8457918
• 摩尔折射率: 124.0071 cm^3
• 极化性: 47.7113 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: 1.61
• LOG S: -5.7
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5