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

• ChemBase编号: 694330
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C20H24N2O2S/c1-13-6-4-5-7-18(13)25-16-8-10-22(11-9-16)20(24)19-15(3)21-14(2)12-17(19)23/h4-7,12,16H,8-11H2,1-3H3,(H,21,23)
• InChIKey: CNWLYOQTSMVIFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.783347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.649514
• LogD (pH = 7.4): 2.6494977
• Log P: 2.6495147
• 摩尔折射率: 106.364 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: 2.51
• LOG S: -3.94
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3