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

• ChemBase编号: 447933
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: c1(c(=O)c(C(=O)NC(c2sccc2)C)cn(c1)CC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2cccs2)C)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H29N3O3S/c1-15(2)12-24-13-17(21(27)23-16(3)19-8-7-11-29-19)20(26)18(14-24)22(28)25-9-5-4-6-10-25/h7-8,11,13-16H,4-6,9-10,12H2,1-3H3,(H,23,27)
• InChIKey: PEOKRIFUSFZDNW-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-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-N-[1-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-N-[1-(2-thienyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.611572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.037027
• LogD (pH = 7.4): 3.0370274
• Log P: 3.0370276
• 摩尔折射率: 115.2017 cm^3
• 极化性: 43.83304 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.69
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5