1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 775650
• 分子式: C18H25F2NO2
• 平均质量: 325.3934064
• 单一同位素质量: 325.18533549
• SMILES: N1(C(=O)C(OC)(C)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: COC(C(=O)N1CCCC(C1)CCc1c(F)cccc1F)(C)C
• InChI: InChI=1S/C18H25F2NO2/c1-18(2,23-3)17(22)21-11-5-6-13(12-21)9-10-14-15(19)7-4-8-16(14)20/h4,7-8,13H,5-6,9-12H2,1-3H3
• InChIKey: CTDVNEFLVRFVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2-methoxy-2-methylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7681565
• LogD (pH = 7.4): 3.7681565
• Log P: 3.7681565
• 摩尔折射率: 86.2633 cm^3
• 极化性: 32.890285 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.89
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5