3-[2-(2,6-difluorophenyl)ethyl]-1-(furan-3-carbonyl)piperidine

• ChemBase编号: 558282
• 分子式: C18H19F2NO2
• 平均质量: 319.3457664
• 单一同位素质量: 319.13838529
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)c1cocc1
• Canonical SMILES: O=C(c1ccoc1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H19F2NO2/c19-16-4-1-5-17(20)15(16)7-6-13-3-2-9-21(11-13)18(22)14-8-10-23-12-14/h1,4-5,8,10,12-13H,2-3,6-7,9,11H2
• InChIKey: NLVZFKVNWOKUJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(furan-3-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(furan-3-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(3-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9351678
• LogD (pH = 7.4): 3.9351678
• Log P: 3.9351678
• 摩尔折射率: 83.7866 cm^3
• 极化性: 31.106905 Å^3
• 极化表面积: 33.45 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: 2
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.37
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4