3-[2-(2,4-difluorophenyl)ethyl]-1-(furan-2-carbonyl)piperidine

• ChemBase编号: 412938
• 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(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C18H19F2NO2/c19-15-8-7-14(16(20)11-15)6-5-13-3-1-9-21(12-13)18(22)17-4-2-10-23-17/h2,4,7-8,10-11,13H,1,3,5-6,9,12H2
• InChIKey: GUNATLWNHVSIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]-1-(furan-2-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]-1-(furan-2-carbonyl)piperidine
• 别名: 3-[2-(2,4-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: 31.108477 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: -4.97
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4