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

• ChemBase编号: 598034
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(Cc1cscc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C24H31N3O3S/c1-17(13-18-9-12-31-16-18)25-23(29)20-14-27(19-7-3-4-8-19)15-21(22(20)28)24(30)26-10-5-2-6-11-26/h9,12,14-17,19H,2-8,10-11,13H2,1H3,(H,25,29)
• InChIKey: SOYYXSGGXSNZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-N-[1-(thiophen-3-yl)propan-2-yl]pyridine-3-carboxamide
• 别名: 1-cyclopentyl-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: 15.209445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3036473
• LogD (pH = 7.4): 3.303648
• Log P: 3.303648
• 摩尔折射率: 122.8416 cm^3
• 极化性: 46.784027 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: 1.74
• LOG S: -5.97
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6