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

• ChemBase编号: 620377
• 分子式: C20H27F2NO2
• 平均质量: 351.4306864
• 单一同位素质量: 351.20098555
• SMILES: N1(C(=O)C2(COC)CCC2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H27F2NO2/c1-25-14-20(10-4-11-20)19(24)23-12-3-5-15(13-23)8-9-16-17(21)6-2-7-18(16)22/h2,6-7,15H,3-5,8-14H2,1H3
• InChIKey: BTDCGLNPYSDCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0834813
• LogD (pH = 7.4): 4.0834823
• Log P: 4.0834823
• 摩尔折射率: 93.6298 cm^3
• 极化性: 35.83745 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.11
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6