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

• ChemBase编号: 746039
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-14-5-3-4-6-17(14)24-16-9-11-21(12-10-16)19(23)15-7-8-18(22)20(2)13-15/h3-8,13,16H,9-12H2,1-2H3
• InChIKey: WHHPORPCHOCRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-methyl-5-({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): 2.059965
• LogD (pH = 7.4): 2.0599663
• Log P: 2.0599663
• 摩尔折射率: 99.9763 cm^3
• 极化性: 37.711746 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: 2.1
• LOG S: -3.49
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3