N-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)ethane-1-sulfonamide

• ChemBase编号: 502817
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n1c(onc1CC1CCN(CC1)C)c1ccc(NS(=O)(=O)CC)cc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C17H24N4O3S/c1-3-25(22,23)20-15-6-4-14(5-7-15)17-18-16(19-24-17)12-13-8-10-21(2)11-9-13/h4-7,13,20H,3,8-12H2,1-2H3
• InChIKey: IWSBMWRRGBZPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)ethane-1-sulfonamide
• IUPAC传统名: N-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)ethanesulfonamide
• 别名: N-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.4941845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1645288
• LogD (pH = 7.4): 0.52981114
• Log P: 1.3926312
• 摩尔折射率: 108.2571 cm^3
• 极化性: 38.325634 Å^3
• 极化表面积: 88.33 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.0
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5