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

• ChemBase编号: 669123
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C1(=O)N(CCN(C1C)Cc1nc2c(nc1C)cccc2)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)11-23-10-9-22(15(4)19(23)24)12-18-14(3)20-16-7-5-6-8-17(16)21-18/h5-8,13,15H,9-12H2,1-4H3
• InChIKey: SWLFBWCEJKYXKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.97294
• LogD (pH = 7.4): 2.2092295
• Log P: 2.2132525
• 摩尔折射率: 94.0317 cm^3
• 极化性: 38.25879 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4