1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 488428
• 分子式: C23H31N7O2S
• 平均质量: 469.60294
• 单一同位素质量: 469.22599427
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCc2[nH]c(nn2)c2ccccc2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1nnc([nH]1)c1ccccc1)C
• InChI: InChI=1S/C23H31N7O2S/c1-29(2)33(31,32)28-20-8-10-21(11-9-20)30-16-13-19(14-17-30)24-15-12-22-25-23(27-26-22)18-6-4-3-5-7-18/h3-11,19,24,28H,12-17H2,1-2H3,(H,25,26,27)
• InChIKey: QTLZSLVSZGCUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.482897
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.160158
• LogD (pH = 7.4): -1.209836
• Log P: 0.68224573
• 摩尔折射率: 142.8059 cm^3
• 极化性: 51.385426 Å^3
• 极化表面积: 106.25 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: 6
• 质子供体: 3
• Log P: 1.68
• LOG S: -5.77
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 7