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

• ChemBase编号: 622552
• 分子式: C19H25F2NO2
• 平均质量: 337.4041064
• 单一同位素质量: 337.18533549
• SMILES: N1(C(=O)C2CCOCC2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)C1CCOCC1
• InChI: InChI=1S/C19H25F2NO2/c20-17-6-5-14(12-18(17)21)3-4-15-2-1-9-22(13-15)19(23)16-7-10-24-11-8-16/h5-6,12,15-16H,1-4,7-11,13H2
• InChIKey: ZFILOXDDCWTFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(oxane-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(oxane-4-carbonyl)piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3617525
• LogD (pH = 7.4): 3.3617537
• Log P: 3.3617537
• 摩尔折射率: 89.3534 cm^3
• 极化性: 34.001335 Å^3
• 极化表面积: 29.54 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: 2.29
• LOG S: -4.15
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4