N-{4-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}benzenesulfonamide

• ChemBase编号: 639401
• 分子式: C22H28N6O2S2
• 平均质量: 472.62672
• 单一同位素质量: 472.17151617
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCSc2n(cnn2)C)cc1)c1ccccc1
• Canonical SMILES: Cn1cnnc1SCCNC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H28N6O2S2/c1-27-17-24-25-22(27)31-16-13-23-18-11-14-28(15-12-18)20-9-7-19(8-10-20)26-32(29,30)21-5-3-2-4-6-21/h2-10,17-18,23,26H,11-16H2,1H3
• InChIKey: GHKQHDZHKZNXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}benzenesulfonamide
• IUPAC传统名: N-{4-[4-({2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)piperidin-1-yl]phenyl}benzenesulfonamide
• 别名: N-{4-[4-({2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}amino)-1-piperidinyl]phenyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.327669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.92752945
• LogD (pH = 7.4): 0.4158729
• Log P: 1.2880924
• 摩尔折射率: 132.0673 cm^3
• 极化性: 50.38391 Å^3
• 极化表面积: 92.15 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -4.92
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8