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

• ChemBase编号: 648904
• 分子式: C14H20N4O3S2
• 平均质量: 356.4636
• 单一同位素质量: 356.09768252
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CCC(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C14H20N4O3S2/c1-11-2-3-14(22-11)23(20,21)17-7-4-13(5-8-17)18-10-12(6-9-19)15-16-18/h2-3,10,13,19H,4-9H2,1H3
• InChIKey: ABJZUEATSYVEDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-{1-[1-(5-methylthiophen-2-ylsulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• 别名: 2-(1-{1-[(5-methyl-2-thienyl)sulfonyl]piperidin-4-yl}-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): 1.0269251
• LogD (pH = 7.4): 1.0269289
• Log P: 1.026929
• 摩尔折射率: 99.1058 cm^3
• 极化性: 34.40391 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: 5
• 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