1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 826362
• 分子式: C14H15F3N2O
• 平均质量: 284.2769096
• 单一同位素质量: 284.11364777
• SMILES: C(Oc1ccc(CN2CC(C#N)CCC2)cc1)(F)(F)F
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H15F3N2O/c15-14(16,17)20-13-5-3-11(4-6-13)9-19-7-1-2-12(8-18)10-19/h3-6,12H,1-2,7,9-10H2
• InChIKey: QNICHTMOTOSEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine-3-carbonitrile
• 别名: 1-[4-(trifluoromethoxy)benzyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6271756
• LogD (pH = 7.4): 3.5853493
• Log P: 3.6327212
• 摩尔折射率: 64.8782 cm^3
• 极化性: 25.648079 Å^3
• 极化表面积: 36.26 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: 2.63
• LOG S: -2.78
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4