5,6-dimethyl-3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 728412
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H24N2O2S/c1-13-6-4-5-7-18(13)25-16-8-10-22(11-9-16)20(24)17-12-14(2)15(3)21-19(17)23/h4-7,12,16H,8-11H2,1-3H3,(H,21,23)
• InChIKey: DCNFJLXTWHIURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4339118
• LogD (pH = 7.4): 2.4338174
• Log P: 2.4339135
• 摩尔折射率: 105.2558 cm^3
• 极化性: 39.553883 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.93
• LOG S: -4.3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3