1-cyclopentyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 699160
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(CN(C)C)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)(C)C)C
• InChI: InChI=1S/C24H38N4O3/c1-24(2,17-26(3)4)16-25-22(30)19-14-28(18-10-6-7-11-18)15-20(21(19)29)23(31)27-12-8-5-9-13-27/h14-15,18H,5-13,16-17H2,1-4H3,(H,25,30)
• InChIKey: PQXZZWTWDGHZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.55583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8252208
• LogD (pH = 7.4): 0.9011802
• Log P: 2.1437762
• 摩尔折射率: 123.5932 cm^3
• 极化性: 47.419205 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: 1.17
• LOG S: -4.17
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6