2-(1-{[1-(quinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 771090
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3nccnc3cc2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H22N6O2/c26-10-5-16-13-25(23-22-16)12-14-3-8-24(9-4-14)19(27)15-1-2-17-18(11-15)21-7-6-20-17/h1-2,6-7,11,13-14,26H,3-5,8-10,12H2
• InChIKey: MKUSNEFXCZNSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(quinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(quinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(quinoxalin-6-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4656515
• LogD (pH = 7.4): 0.46567282
• Log P: 0.4656731
• 摩尔折射率: 110.9147 cm^3
• 极化性: 38.8872 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5