4-methoxy-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 540524
• 分子式: C16H20N4O4S2
• 平均质量: 396.4844
• 单一同位素质量: 396.09259714
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2nsnc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C16H20N4O4S2/c1-24-13-4-6-14(7-5-13)26(22,23)18-9-12-3-2-8-20(11-12)16(21)15-10-17-25-19-15/h4-7,10,12,18H,2-3,8-9,11H2,1H3
• InChIKey: ODAPUABUVIDWAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0236114
• LogD (pH = 7.4): 1.023275
• Log P: 1.0236157
• 摩尔折射率: 99.092 cm^3
• 极化性: 37.972343 Å^3
• 极化表面积: 101.49 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: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.21
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4