2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 675719
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: C(=O)(CN1CC(CCc2c(F)cccc2F)CCC1)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C17H24F2N2O/c1-20(2)17(22)12-21-10-4-5-13(11-21)8-9-14-15(18)6-3-7-16(14)19/h3,6-7,13H,4-5,8-12H2,1-2H3
• InChIKey: YCQGLFWNEKGQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylacetamide
• 别名: 2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.28281716
• LogD (pH = 7.4): 2.0542216
• Log P: 2.8322465
• 摩尔折射率: 84.0317 cm^3
• 极化性: 31.860046 Å^3
• 极化表面积: 23.55 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: 3.11
• LOG S: -4.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5