1-methyl-5-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 338175
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c1(C(=O)N2CC(C(=O)c3c(SC)cccc3)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C20H22N2O3S/c1-21-12-15(9-10-18(21)23)20(25)22-11-5-6-14(13-22)19(24)16-7-3-4-8-17(16)26-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3
• InChIKey: IOKAHHFLASNPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-5-({3-[2-(methylthio)benzoyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.085562
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9274743
• LogD (pH = 7.4): 1.9274756
• Log P: 1.9274757
• 摩尔折射率: 105.3607 cm^3
• 极化性: 39.6888 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.17
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 4