N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 841663
• 分子式: C26H42N4O3
• 平均质量: 458.63668
• 单一同位素质量: 458.32569122
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCC(CC2)N2CCCCC2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C26H42N4O3/c1-19(2)8-11-27-25(32)22-17-28(16-20(3)4)18-23(24(22)31)26(33)30-14-9-21(10-15-30)29-12-6-5-7-13-29/h17-21H,5-16H2,1-4H3,(H,27,32)
• InChIKey: PYMJREHQYJRHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-5-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxamide
• 别名: 5-(1,4'-bipiperidin-1'-ylcarbonyl)-1-isobutyl-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4889555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55805266
• LogD (pH = 7.4): 1.0547913
• Log P: 2.6208222
• 摩尔折射率: 133.1537 cm^3
• 极化性: 51.099506 Å^3
• 极化表面积: 72.96 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: 1.65
• LOG S: -5.33
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6