4-[2-oxo-4-(3,3,4,4-tetrafluorobutyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 769220
• 分子式: C15H15F4N3O
• 平均质量: 329.2927128
• 单一同位素质量: 329.115125
• SMILES: N1(C(=O)CN(CCC(C(F)F)(F)F)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)CCC(C(F)F)(F)F
• InChI: InChI=1S/C15H15F4N3O/c16-14(17)15(18,19)5-6-21-7-8-22(13(23)10-21)12-3-1-11(9-20)2-4-12/h1-4,14H,5-8,10H2
• InChIKey: PJSUSKUDVBWSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-oxo-4-(3,3,4,4-tetrafluorobutyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[2-oxo-4-(3,3,4,4-tetrafluorobutyl)piperazin-1-yl]benzonitrile
• 别名: 4-[2-oxo-4-(3,3,4,4-tetrafluorobutyl)-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.540308
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8542002
• LogD (pH = 7.4): 2.084483
• Log P: 2.0883737
• 摩尔折射率: 74.8987 cm^3
• 极化性: 28.015268 Å^3
• 极化表面积: 47.34 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: 2.12
• LOG S: -3.68
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5