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

• ChemBase编号: 658326
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O2S/c1-3-16-12-15(13-19(23)21-16)20(24)22-9-7-17(8-10-22)25-18-6-4-5-14(2)11-18/h4-6,11-13,17H,3,7-10H2,1-2H3,(H,21,23)
• InChIKey: DDXXMNSZWSDQBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5608826
• LogD (pH = 7.4): 2.560774
• Log P: 2.5608854
• 摩尔折射率: 105.4227 cm^3
• 极化性: 39.55364 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4