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

• ChemBase编号: 744284
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC(c2ccccc2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C30H35N3O3/c1-22(2)19-32-20-26(28(34)27(21-32)30(36)33-16-10-5-11-17-33)29(35)31-18-25(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-4,6-9,12-15,20-22,25H,5,10-11,16-19H2,1-2H3,(H,31,35)
• InChIKey: QFPUWWFITUXTAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.452159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4950085
• LogD (pH = 7.4): 4.495009
• Log P: 4.495009
• 摩尔折射率: 143.2146 cm^3
• 极化性: 54.757824 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -7.38
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7