4,4,4-trifluoro-1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 685857
• 分子式: C16H19F4NO2
• 平均质量: 333.3211728
• 单一同位素质量: 333.13519173
• SMILES: N1(C(=O)CCC(F)(F)F)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H19F4NO2/c17-13-4-1-5-14(9-13)23-11-12-3-2-8-21(10-12)15(22)6-7-16(18,19)20/h1,4-5,9,12H,2-3,6-8,10-11H2
• InChIKey: WDMNLHMUEDTFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]butan-1-one
• 别名: 3-[(3-fluorophenoxy)methyl]-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): 3.0494003
• LogD (pH = 7.4): 3.0494006
• Log P: 3.0494006
• 摩尔折射率: 77.1903 cm^3
• 极化性: 28.980877 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: 3.54
• LOG S: -4.65
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6