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

• ChemBase编号: 605536
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(c1ccc(c2nc(no2)CC2CCN(CC2)C)cc1)N
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-19-8-6-11(7-9-19)10-14-17-15(22-18-14)12-2-4-13(5-3-12)23(16,20)21/h2-5,11H,6-10H2,1H3,(H2,16,20,21)
• InChIKey: AFFKHVPEUXQNFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.825619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5294174
• LogD (pH = 7.4): 0.17681453
• Log P: 1.3494467
• 摩尔折射率: 98.8594 cm^3
• 极化性: 34.629467 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.83
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 4