2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N-methylethane-1-sulfonamide

• ChemBase编号: 339166
• 分子式: C17H33N3O4S
• 平均质量: 375.52662
• 单一同位素质量: 375.21917755
• SMILES: S(=O)(=O)(CCNCC1(C(=O)N(CCC2CCCCC2)CCC1)O)NC
• Canonical SMILES: CNS(=O)(=O)CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C17H33N3O4S/c1-18-25(23,24)13-10-19-14-17(22)9-5-11-20(16(17)21)12-8-15-6-3-2-4-7-15/h15,18-19,22H,2-14H2,1H3
• InChIKey: ACVGAIFTECPKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N-methylethanesulfonamide
• 别名: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.616741
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3391805
• LogD (pH = 7.4): -0.607208
• Log P: 0.07911306
• 摩尔折射率: 97.4783 cm^3
• 极化性: 39.29577 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.65
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 8