3-[2-(2,6-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine

• ChemBase编号: 702029
• 分子式: C17H25F2NO
• 平均质量: 297.3833064
• 单一同位素质量: 297.19042087
• SMILES: c1(CCC2CN(CCC2)CCOCC)c(F)cccc1F
• Canonical SMILES: CCOCCN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C17H25F2NO/c1-2-21-12-11-20-10-4-5-14(13-20)8-9-15-16(18)6-3-7-17(15)19/h3,6-7,14H,2,4-5,8-13H2,1H3
• InChIKey: CFFDOZTYNJDKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7279106
• LogD (pH = 7.4): 2.2070405
• Log P: 4.023686
• 摩尔折射率: 82.1236 cm^3
• 极化性: 31.321844 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.21
• LOG S: -3.96
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7