1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 792903
• 分子式: C17H24FNO
• 平均质量: 277.3769632
• 单一同位素质量: 277.18419261
• SMILES: N1(C(=O)C(C)C)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)C(C)C
• InChI: InChI=1S/C17H24FNO/c1-13(2)17(20)19-11-5-6-14(12-19)9-10-15-7-3-4-8-16(15)18/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
• InChIKey: UKGBFEALNDSWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-isobutyrylpiperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.041568
• LogD (pH = 7.4): 4.0415683
• Log P: 4.0415683
• 摩尔折射率: 79.5877 cm^3
• 极化性: 30.638311 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.08
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3