4-methyl-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 562691
• 分子式: C15H17F3N2O
• 平均质量: 298.3034896
• 单一同位素质量: 298.12929783
• SMILES: C(Oc1c(CN2CCC(C#N)(CC2)C)cccc1)(F)(F)F
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H17F3N2O/c1-14(11-19)6-8-20(9-7-14)10-12-4-2-3-5-13(12)21-15(16,17)18/h2-5H,6-10H2,1H3
• InChIKey: NLYVZVSKNOPKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-4-carbonitrile
• IUPAC传统名: 4-methyl-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-4-carbonitrile
• 别名: 4-methyl-1-[2-(trifluoromethoxy)benzyl]piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7808564
• LogD (pH = 7.4): 3.948816
• Log P: 4.032828
• 摩尔折射率: 69.5332 cm^3
• 极化性: 27.464052 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: 3.07
• LOG S: -3.25
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 4