2-(4-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 693211
• 分子式: C19H15F4N3O
• 平均质量: 377.3355128
• 单一同位素质量: 377.115125
• SMILES: N1(C(=O)CN(Cc2cc(C(F)(F)F)c(cc2)F)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C19H15F4N3O/c20-16-6-5-13(9-15(16)19(21,22)23)11-25-7-8-26(18(27)12-25)17-4-2-1-3-14(17)10-24/h1-6,9H,7-8,11-12H2
• InChIKey: VTOJBWLXRMBNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(4-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 2-{4-[4-fluoro-3-(trifluoromethyl)benzyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.500364
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.369922
• LogD (pH = 7.4): 3.3957758
• Log P: 3.3961155
• 摩尔折射率: 92.0212 cm^3
• 极化性: 33.754215 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: 2.91
• LOG S: -4.7
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4