(1-{[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 588210
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3nc(c(nc3cc2)C)C)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H24N6O2/c1-13-14(2)22-19-9-16(3-4-18(19)21-13)20(28)25-7-5-15(6-8-25)10-26-11-17(12-27)23-24-26/h3-4,9,11,15,27H,5-8,10,12H2,1-2H3
• InChIKey: MXSJVLJJWGERHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(2,3-dimethylquinoxalin-6-yl)carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4913238
• LogD (pH = 7.4): 0.4913996
• Log P: 0.4914007
• 摩尔折射率: 115.3983 cm^3
• 极化性: 40.643284 Å^3
• 极化表面积: 97.03 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: -3.21
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4