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

• ChemBase编号: 321756
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H24FNO2/c1-15-13-18(10-11-20(15)24)21(25)23-12-4-5-16(14-23)8-9-17-6-2-3-7-19(17)22/h2-3,6-7,10-11,13,16,24H,4-5,8-9,12,14H2,1H3
• InChIKey: UXJSMNGRJQIKAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.828848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8618736
• LogD (pH = 7.4): 4.84629
• Log P: 4.8620763
• 摩尔折射率: 98.0789 cm^3
• 极化性: 36.861618 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: 4.05
• LOG S: -4.57
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4