3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase编号: 536487
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: C(=O)(N1CC(CCc2ccc(F)cc2)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C21H24FNO2/c1-15-19(5-2-6-20(15)24)21(25)23-13-3-4-17(14-23)8-7-16-9-11-18(22)12-10-16/h2,5-6,9-12,17,24H,3-4,7-8,13-14H2,1H3
• InChIKey: ZGBOXXQJXIETAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
• 别名: 3-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.277406
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8620043
• LogD (pH = 7.4): 4.8563895
• Log P: 4.8620763
• 摩尔折射率: 98.0789 cm^3
• 极化性: 36.861317 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 4.07
• LOG S: -4.58
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4