3-methoxy-1-(2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 474988
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O3S/c1-15-5-3-6-17(13-15)26-16-8-11-21(12-9-16)19(23)14-22-10-4-7-18(25-2)20(22)24/h3-7,10,13,16H,8-9,11-12,14H2,1-2H3
• InChIKey: TZHBUQQEQUGWLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291048
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9688989
• LogD (pH = 7.4): 1.9688989
• Log P: 1.9688989
• 摩尔折射率: 106.7803 cm^3
• 极化性: 40.24833 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.86
• LOG S: -4.36
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5