4-methoxy-N-{[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 318190
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(NCC1CN(Cc2ncon2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C16H22N4O4S/c1-23-14-4-6-15(7-5-14)25(21,22)18-9-13-3-2-8-20(10-13)11-16-17-12-24-19-16/h4-7,12-13,18H,2-3,8-11H2,1H3
• InChIKey: WOUKLFYYHSRYMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8790943
• LogD (pH = 7.4): 1.1719187
• Log P: 1.177643
• 摩尔折射率: 94.4855 cm^3
• 极化性: 36.584106 Å^3
• 极化表面积: 97.56 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: 7
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.37
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6