3-[2-(2,4-difluorophenyl)ethyl]piperidine

• ChemBase编号: 734938
• 分子式: C13H17F2N
• 平均质量: 225.2775864
• 单一同位素质量: 225.13290599
• SMILES: c1(cc(ccc1CCC1CNCCC1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCNC1
• InChI: InChI=1S/C13H17F2N/c14-12-6-5-11(13(15)8-12)4-3-10-2-1-7-16-9-10/h5-6,8,10,16H,1-4,7,9H2
• InChIKey: IGEYUVDTZHNNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]piperidine
• 别名: 3-[2-(2,4-difluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.0964304
• LogD (pH = 7.4): 0.47075847
• Log P: 3.3308058
• 摩尔折射率: 61.0368 cm^3
• 极化性: 23.261858 Å^3
• 极化表面积: 12.03 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: 1
• 质子供体: 1
• Log P: 3.54
• LOG S: -2.86
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 3