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

• ChemBase编号: 456989
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)CCO)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H26N4O3S/c1-14-5-6-15(2)18(10-14)26(24,25)22-8-3-4-16(12-22)11-21-13-17(7-9-23)19-20-21/h5-6,10,13,16,23H,3-4,7-9,11-12H2,1-2H3
• InChIKey: AEIUAIUURMAJQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9636265
• LogD (pH = 7.4): 1.9636304
• Log P: 1.9636306
• 摩尔折射率: 112.5854 cm^3
• 极化性: 39.237217 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5