2-(1-{1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 652423
• 分子式: C14H20N4O3S2
• 平均质量: 356.4636
• 单一同位素质量: 356.09768252
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C14H20N4O3S2/c1-11-5-9-22-14(11)23(20,21)17-6-2-13(3-7-17)18-10-12(4-8-19)15-16-18/h5,9-10,13,19H,2-4,6-8H2,1H3
• InChIKey: RBIMPMQBMNDJBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89448565
• LogD (pH = 7.4): 0.8944895
• Log P: 0.8944896
• 摩尔折射率: 99.0907 cm^3
• 极化性: 34.400196 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -1.87
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4