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

• ChemBase编号: 489940
• 分子式: C19H26FNO2
• 平均质量: 319.4136432
• 单一同位素质量: 319.1947573
• SMILES: N1(C(=O)C2CCOCC2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)C1CCOCC1
• InChI: InChI=1S/C19H26FNO2/c20-18-6-2-1-5-16(18)8-7-15-4-3-11-21(14-15)19(22)17-9-12-23-13-10-17/h1-2,5-6,15,17H,3-4,7-14H2
• InChIKey: IFMSYJKPKFPFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-(oxane-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(oxane-4-carbonyl)piperidine
• 别名: 3-[2-(2-fluorophenyl)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): 3.2190504
• LogD (pH = 7.4): 3.2190518
• Log P: 3.2190518
• 摩尔折射率: 89.137 cm^3
• 极化性: 34.29561 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: 2.22
• LOG S: -3.7
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4