4-(2-oxo-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 789978
• 分子式: C19H16F3N3O
• 平均质量: 359.3450496
• 单一同位素质量: 359.12454681
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(C(F)(F)F)cc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O/c20-19(21,22)16-5-1-15(2-6-16)12-24-9-10-25(18(26)13-24)17-7-3-14(11-23)4-8-17/h1-8H,9-10,12-13H2
• InChIKey: WURZSTPPLBGOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(2-oxo-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)benzonitrile
• 别名: 4-{2-oxo-4-[4-(trifluoromethyl)benzyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.530949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7793283
• LogD (pH = 7.4): 3.2427192
• Log P: 3.2534137
• 摩尔折射率: 91.8048 cm^3
• 极化性: 33.969055 Å^3
• 极化表面积: 47.34 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: 3.08
• LOG S: -4.71
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4