4,4,4-trifluoro-1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 696405
• 分子式: C18H24F3NO2
• 平均质量: 343.3838696
• 单一同位素质量: 343.17591367
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H24F3NO2/c1-24-16-8-6-14(7-9-16)4-5-15-3-2-12-22(13-15)17(23)10-11-18(19,20)21/h6-9,15H,2-5,10-13H2,1H3
• InChIKey: GVGJGRSJVLFYLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8329387
• LogD (pH = 7.4): 3.832939
• Log P: 3.832939
• 摩尔折射率: 86.6443 cm^3
• 极化性: 32.72997 Å^3
• 极化表面积: 29.54 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: 2.83
• LOG S: -4.67
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5