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

• ChemBase编号: 361278
• 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(cc1C)C)C(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H24N2O2S/c1-13-4-6-16(7-5-13)25-17-8-10-22(11-9-17)20(24)18-14(2)12-15(3)21-19(18)23/h4-7,12,17H,8-11H2,1-3H3,(H,21,23)
• InChIKey: CEIGGCZEQPGIOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4339118
• LogD (pH = 7.4): 2.4338243
• Log P: 2.4339135
• 摩尔折射率: 105.2558 cm^3
• 极化性: 39.552654 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