N-(1-benzylpiperidin-4-yl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 527865
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)cn(c1)CC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCN(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C28H38N4O3/c1-21(2)17-31-19-24(26(33)25(20-31)28(35)32-13-7-4-8-14-32)27(34)29-23-11-15-30(16-12-23)18-22-9-5-3-6-10-22/h3,5-6,9-10,19-21,23H,4,7-8,11-18H2,1-2H3,(H,29,34)
• InChIKey: NNJFIOQWNFRGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.391827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31072822
• LogD (pH = 7.4): 2.069277
• Log P: 2.7343774
• 摩尔折射率: 139.3441 cm^3
• 极化性: 53.323833 Å^3
• 极化表面积: 72.96 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: 1.52
• LOG S: -5.21
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6