4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-2-methoxyphenol

• ChemBase编号: 699745
• 分子式: C19H20FNO3
• 平均质量: 329.3654032
• 单一同位素质量: 329.14272173
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H20FNO3/c1-24-18-12-14(7-10-17(18)22)19(23)21-11-3-2-4-16(21)13-5-8-15(20)9-6-13/h5-10,12,16,22H,2-4,11H2,1H3
• InChIKey: WMQHAONHVSCHDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.94003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5871532
• LogD (pH = 7.4): 3.5750532
• Log P: 3.5873098
• 摩尔折射率: 90.0151 cm^3
• 极化性: 34.026405 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3