N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide

• ChemBase编号: 522086
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCc2c([nH]nc2C)C)cc1)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CCNC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C24H31N5O2S/c1-18-24(19(2)27-26-18)12-15-25-20-13-16-29(17-14-20)22-10-8-21(9-11-22)28-32(30,31)23-6-4-3-5-7-23/h3-11,20,25,28H,12-17H2,1-2H3,(H,26,27)
• InChIKey: YTVUUTBAXUJLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• IUPAC传统名: N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• 别名: N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.349155
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3194945
• LogD (pH = 7.4): 0.89866185
• Log P: 1.7967275
• 摩尔折射率: 130.2714 cm^3
• 极化性: 49.86139 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.5
• LOG S: -4.92
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7