3-(3-hydroxyquinoxalin-2-yl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 717164
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)CCc2nc3c(nc2O)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H24N6O2/c1-25-13-21-24-18(25)12-14-8-10-26(11-9-14)19(27)7-6-17-20(28)23-16-5-3-2-4-15(16)22-17/h2-5,13-14H,6-12H2,1H3,(H,23,28)
• InChIKey: JMYUYBWMGGYZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 3-(3-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)quinoxalin-2-ol

理论计算性质

JChem

• Acid pKa: 11.039275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9117793
• LogD (pH = 7.4): 0.91262543
• Log P: 0.91273576
• 摩尔折射率: 105.7249 cm^3
• 极化性: 40.92939 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: 0.12
• LOG S: -3.39
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5