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

• ChemBase编号: 788771
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: C(=O)(N1CC(CCc2ccc(cc2)OC)CCC1)CC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c1-23-15-8-6-13(7-9-15)4-5-14-3-2-10-21(12-14)16(22)11-17(18,19)20/h6-9,14H,2-5,10-12H2,1H3
• InChIKey: QYCUFZORUGSKMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.867149
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.562634
• LogD (pH = 7.4): 3.5624878
• Log P: 3.5626357
• 摩尔折射率: 82.1925 cm^3
• 极化性: 30.909727 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: 3.65
• LOG S: -4.35
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4