5,6-dimethyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 506804
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H20N2O3S/c1-11-9-14(17(22)19-12(11)2)18(23)20-7-3-5-13(10-20)16(21)15-6-4-8-24-15/h4,6,8-9,13H,3,5,7,10H2,1-2H3,(H,19,22)
• InChIKey: WRVVFOKBKVRXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[3-(2-thienylcarbonyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5860853
• LogD (pH = 7.4): 1.5859909
• Log P: 1.586087
• 摩尔折射率: 94.7712 cm^3
• 极化性: 35.339874 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.75
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3