1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 643229
• 分子式: C14H15F3N2
• 平均质量: 268.2775096
• 单一同位素质量: 268.11873315
• SMILES: C(c1c(CN2CC(C#N)CCC2)cccc1)(F)(F)F
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H15F3N2/c15-14(16,17)13-6-2-1-5-12(13)10-19-7-3-4-11(8-18)9-19/h1-2,5-6,11H,3-4,7,9-10H2
• InChIKey: YIHCMVFNDDDRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonitrile
• 别名: 1-[2-(trifluoromethyl)benzyl]piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6091897
• LogD (pH = 7.4): 3.0689027
• Log P: 3.079458
• 摩尔折射率: 67.7816 cm^3
• 极化性: 24.887787 Å^3
• 极化表面积: 27.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.34
• 极化表面积: 27.03 Å^2
• 可自由旋转的化学键: 3