1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 781098
• 分子式: C18H25F2NO
• 平均质量: 309.3940064
• 单一同位素质量: 309.19042087
• SMILES: N1(C(=O)C(C)(C)C)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H25F2NO/c1-18(2,3)17(22)21-10-4-5-13(12-21)6-7-14-8-9-15(19)11-16(14)20/h8-9,11,13H,4-7,10,12H2,1-3H3
• InChIKey: MJSWNNBJKUASOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 3-[2-(2,4-difluorophenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.740283
• LogD (pH = 7.4): 4.7402844
• Log P: 4.7402844
• 摩尔折射率: 84.3051 cm^3
• 极化性: 32.162174 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: 3.97
• LOG S: -4.57
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4