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

• ChemBase编号: 524510
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: N1(C(=O)CN(Cc2ccc(n3cncc3)cc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H21FN4O/c22-20-4-2-1-3-18(20)14-25-12-11-24(15-21(25)27)13-17-5-7-19(8-6-17)26-10-9-23-16-26/h1-10,16H,11-15H2
• InChIKey: JRGXHAPCPGLGJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1744107
• LogD (pH = 7.4): 2.4278648
• Log P: 2.49185
• 摩尔折射率: 113.1093 cm^3
• 极化性: 39.704533 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: 2.4
• LOG S: -3.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5