2-(1-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 750469
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)N1CCC(Cn2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H26N4O3S/c1-14-3-4-15(2)18(11-14)26(24,25)22-8-5-16(6-9-22)12-21-13-17(7-10-23)19-20-21/h3-4,11,13,16,23H,5-10,12H2,1-2H3
• InChIKey: SJIDMFAXNJNQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2,5-dimethylbenzenesulfonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-[1-({1-[(2,5-dimethylphenyl)sulfonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.524856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9220698
• LogD (pH = 7.4): 1.9220737
• Log P: 1.9220738
• 摩尔折射率: 112.6842 cm^3
• 极化性: 39.15969 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.03
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5