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

• ChemBase编号: 658574
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CCc2nc3c(nc2O)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H22N6O2/c1-24-12-20-23-18(24)13-8-10-25(11-9-13)17(26)7-6-16-19(27)22-15-5-3-2-4-14(15)21-16/h2-5,12-13H,6-11H2,1H3,(H,22,27)
• InChIKey: FXTDAZGBUQIFEA-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)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)piperidin-1-yl]propan-1-one
• 别名: 3-{3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72395736
• LogD (pH = 7.4): 0.7240338
• Log P: 0.7241343
• 摩尔折射率: 101.1498 cm^3
• 极化性: 39.165997 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: 1.29
• LOG S: -2.97
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4