4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 357388
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(=O)CN(Cc2ccc(n3cncc3)cc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H24N4O/c1-18-2-4-20(5-3-18)15-25-13-12-24(16-22(25)27)14-19-6-8-21(9-7-19)26-11-10-23-17-26/h2-11,17H,12-16H2,1H3
• InChIKey: WKVWQJBKOAMFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[4-(imidazol-1-yl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[4-(1H-imidazol-1-yl)benzyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3825963
• LogD (pH = 7.4): 2.7827535
• Log P: 2.8625696
• 摩尔折射率: 117.9341 cm^3
• 极化性: 41.84878 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5