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

• ChemBase编号: 750600
• 分子式: C18H35N3O4S
• 平均质量: 389.5532
• 单一同位素质量: 389.23482762
• SMILES: S(=O)(=O)(N(C)C)CCNCC1(C(=O)N(CCC2CCCCC2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCCS(=O)(=O)N(C)C)CCC1CCCCC1
• InChI: InChI=1S/C18H35N3O4S/c1-20(2)26(24,25)14-11-19-15-18(23)10-6-12-21(17(18)22)13-9-16-7-4-3-5-8-16/h16,19,23H,3-15H2,1-2H3
• InChIKey: BQKRAEGXWPRGDO-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,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N,N-dimethylethanesulfonamide
• 别名: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.451824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1152387
• LogD (pH = 7.4): -0.38321477
• Log P: 0.30278912
• 摩尔折射率: 102.375 cm^3
• 极化性: 41.129486 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 1.61
• LOG S: -3.42
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 8