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

• ChemBase编号: 697439
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C15H22N2O5S/c1-22-13-6-4-8-17(15(13)19)10-14(18)16-7-3-5-12(9-16)11-23(2,20)21/h4,6,8,12H,3,5,7,9-11H2,1-2H3
• InChIKey: QWKBMKMZVLLFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 3-methoxy-1-(2-{3-[(methylsulfonyl)methyl]piperidin-1-yl}-2-oxoethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.288664
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5850545
• LogD (pH = 7.4): -1.5850545
• Log P: -1.5850545
• 摩尔折射率: 87.993 cm^3
• 极化性: 33.79988 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.18
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 5