N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 851448
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1C(CCNC(=O)CCn2c(=O)cccc2C)CCCC1)C
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H27N3O4S/c1-14-6-5-8-17(22)19(14)13-10-16(21)18-11-9-15-7-3-4-12-20(15)25(2,23)24/h5-6,8,15H,3-4,7,9-13H2,1-2H3,(H,18,21)
• InChIKey: QJHOQYLEXSGIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.540584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71498924
• LogD (pH = 7.4): -0.71498924
• Log P: -0.7149892
• 摩尔折射率: 98.8329 cm^3
• 极化性: 37.883564 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.47
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 6