3-{[1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 728696
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S1(=O)(=O)C=CC(Cc2nc(nn2CCO)CC2CCN(CC2)C)C1
• Canonical SMILES: OCCn1nc(nc1CC1C=CS(=O)(=O)C1)CC1CCN(CC1)C
• InChI: InChI=1S/C16H26N4O3S/c1-19-5-2-13(3-6-19)10-15-17-16(20(18-15)7-8-21)11-14-4-9-24(22,23)12-14/h4,9,13-14,21H,2-3,5-8,10-12H2,1H3
• InChIKey: CXRLCYJAIDFMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[2-(2-hydroxyethyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 2-{5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.163775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6232924
• LogD (pH = 7.4): -1.9362577
• Log P: -0.40872648
• 摩尔折射率: 105.8171 cm^3
• 极化性: 36.542694 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -0.16
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6