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

• ChemBase编号: 492807
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(c(=O)c(C(=O)NC(Cc2cscc2)C)cn(c1)CC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(Cc2cscc2)C)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C23H31N3O3S/c1-16(2)12-25-13-19(22(28)24-17(3)11-18-7-10-30-15-18)21(27)20(14-25)23(29)26-8-5-4-6-9-26/h7,10,13-17H,4-6,8-9,11-12H2,1-3H3,(H,24,28)
• InChIKey: MNPHRZBJVBTMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-[1-(thiophen-3-yl)propan-2-yl]pyridine-3-carboxamide
• 别名: 1-isobutyl-N-[1-methyl-2-(3-thienyl)ethyl]-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.250154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1932485
• LogD (pH = 7.4): 3.1932492
• Log P: 3.1932492
• 摩尔折射率: 120.1726 cm^3
• 极化性: 45.668926 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.67
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6