1,6-dimethyl-3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 759866
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H24N2O2S/c1-14-6-4-5-7-18(14)25-16-10-12-22(13-11-16)20(24)17-9-8-15(2)21(3)19(17)23/h4-9,16H,10-13H2,1-3H3
• InChIKey: YQSSWSLKCGAQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,6-dimethyl-3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1,6-dimethyl-3-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4142277
• LogD (pH = 7.4): 2.4142284
• Log P: 2.4142284
• 摩尔折射率: 105.8705 cm^3
• 极化性: 39.553883 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3