(1-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 707007
• 分子式: C14H20N4O3S2
• 平均质量: 356.4636
• 单一同位素质量: 356.09768252
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCC(n2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C14H20N4O3S2/c1-10-7-14(11(2)22-10)23(20,21)17-5-3-13(4-6-17)18-8-12(9-19)15-16-18/h7-8,13,19H,3-6,9H2,1-2H3
• InChIKey: MWKLROYIHYGJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: {1-[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• 别名: (1-{1-[(2,5-dimethyl-3-thienyl)sulfonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.902027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2697802
• LogD (pH = 7.4): 1.269781
• Log P: 1.2697811
• 摩尔折射率: 100.3028 cm^3
• 极化性: 34.390316 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.1
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3