4-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 579752
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)12-23-10-11-24(14(3)20(23)27)18(25)9-8-17-19(26)22-16-7-5-4-6-15(16)21-17/h4-7,13-14H,8-12H2,1-3H3,(H,22,26)
• InChIKey: WKYCLJRBVTZREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[3-(3-hydroxy-2-quinoxalinyl)propanoyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9465336
• LogD (pH = 7.4): 1.9464498
• Log P: 1.9465483
• 摩尔折射率: 100.8145 cm^3
• 极化性: 40.447334 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5