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

• ChemBase编号: 706623
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C22H24N4O/c1-16-7-9-18(10-8-16)13-26-12-11-25(15-22(26)27)14-21-17(2)23-19-5-3-4-6-20(19)24-21/h3-10H,11-15H2,1-2H3
• InChIKey: LAMJRJCHJNTXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-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): 2.470117
• LogD (pH = 7.4): 2.6355052
• Log P: 2.6380796
• 摩尔折射率: 105.4474 cm^3
• 极化性: 42.265846 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: 2.58
• LOG S: -4.03
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4