1-methyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 554797
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C18H22N2O2S/c1-19-13-14(7-10-17(19)21)18(22)20-11-3-2-5-15(20)8-9-16-6-4-12-23-16/h4,6-7,10,12-13,15H,2-3,5,8-9,11H2,1H3
• InChIKey: HPEOEBKXNDGMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-5-({2-[2-(2-thienyl)ethyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5967162
• LogD (pH = 7.4): 2.5967188
• Log P: 2.596719
• 摩尔折射率: 93.3815 cm^3
• 极化性: 35.243336 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.34
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4