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

• ChemBase编号: 584740
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H21FN4O/c1-15-20(24-19-9-5-4-8-18(19)23-15)13-25-10-11-26(21(27)14-25)12-16-6-2-3-7-17(16)22/h2-9H,10-14H2,1H3
• InChIKey: XKZRUMHQHNDFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-[(3-methylquinoxalin-2-yl)methyl]piperazin-2-one
• 别名: 1-(2-fluorobenzyl)-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): 2.1465187
• LogD (pH = 7.4): 2.2656095
• Log P: 2.2673602
• 摩尔折射率: 100.6226 cm^3
• 极化性: 40.110798 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: 2.17
• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4