6-(4-methoxyphenyl)-3-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 585597
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(C(=O)N2CC(CSC)CCC2)c(=O)[nH]c(cc1)c1ccc(cc1)OC
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C20H24N2O3S/c1-25-16-7-5-15(6-8-16)18-10-9-17(19(23)21-18)20(24)22-11-3-4-14(12-22)13-26-2/h5-10,14H,3-4,11-13H2,1-2H3,(H,21,23)
• InChIKey: IWUYZIREDHZISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-3-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-(4-methoxyphenyl)-3-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-(4-methoxyphenyl)-3-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.116376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8433336
• LogD (pH = 7.4): 1.842605
• Log P: 1.8433435
• 摩尔折射率: 107.0046 cm^3
• 极化性: 40.392094 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.64
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5