1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 684402
• 分子式: C16H21F4NO2
• 平均质量: 335.3370528
• 单一同位素质量: 335.1508418
• SMILES: C(c1cc(c(CN2CCC(CC2)OCCOC)cc1)F)(F)(F)F
• Canonical SMILES: COCCOC1CCN(CC1)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H21F4NO2/c1-22-8-9-23-14-4-6-21(7-5-14)11-12-2-3-13(10-15(12)17)16(18,19)20/h2-3,10,14H,4-9,11H2,1H3
• InChIKey: KWZVJQBBWNYXAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6386583
• LogD (pH = 7.4): 2.35244
• Log P: 2.8494036
• 摩尔折射率: 80.3098 cm^3
• 极化性: 29.924412 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.39
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 7