1-(2-methoxyethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 532924
• 分子式: C17H24F3NO
• 平均质量: 315.3737696
• 单一同位素质量: 315.18099905
• SMILES: C(c1cc(CCC2CN(CCC2)CCOC)ccc1)(F)(F)F
• Canonical SMILES: COCCN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H24F3NO/c1-22-11-10-21-9-3-5-15(13-21)8-7-14-4-2-6-16(12-14)17(18,19)20/h2,4,6,12,15H,3,5,7-11,13H2,1H3
• InChIKey: LSUFFMJSAIZOBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.87787926
• LogD (pH = 7.4): 2.1740825
• Log P: 4.2593226
• 摩尔折射率: 82.9159 cm^3
• 极化性: 31.13473 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: 4.11
• LOG S: -4.0
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7