4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 635908
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(n(c(nc1)C)C)CN1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)Cc1cnc(n1C)C
• InChI: InChI=1S/C17H21FN4O/c1-13-19-9-16(20(13)2)11-21-7-8-22(17(23)12-21)10-14-3-5-15(18)6-4-14/h3-6,9H,7-8,10-12H2,1-2H3
• InChIKey: QCACOXQEVWGSAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2,3-dimethylimidazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-1-(4-fluorobenzyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20316793
• LogD (pH = 7.4): 0.7367737
• Log P: 0.8769574
• 摩尔折射率: 87.3306 cm^3
• 极化性: 32.981785 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4