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

• ChemBase编号: 835562
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C21H24FNO2/c1-15-18(8-4-10-20(15)24)21(25)23-13-5-6-16(14-23)11-12-17-7-2-3-9-19(17)22/h2-4,7-10,16,24H,5-6,11-14H2,1H3
• InChIKey: SPEGPLGOEQVDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
• 别名: 3-({3-[2-(2-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: 36.863064 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