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

• ChemBase编号: 471951
• 分子式: C18H19F2NO2
• 平均质量: 319.3457664
• 单一同位素质量: 319.13838529
• SMILES: N1(C(=O)c2occc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H19F2NO2/c19-15-5-1-6-16(20)14(15)9-8-13-4-2-10-21(12-13)18(22)17-7-3-11-23-17/h1,3,5-7,11,13H,2,4,8-10,12H2
• InChIKey: CREUFIFKCRZCOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.855169
• LogD (pH = 7.4): 3.855169
• Log P: 3.855169
• 摩尔折射率: 83.6641 cm^3
• 极化性: 31.110191 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: -4.85
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4