1-(4-fluoro-2-methanesulfonylphenyl)piperidine-2-carboxylic acid

• ChemBase编号: 22098
• 分子式: C13H16FNO4S
• 平均质量: 301.3338432
• 单一同位素质量: 301.07840722
• SMILES: c1(ccc(c(c1)S(=O)(=O)C)N1C(CCCC1)C(=O)O)F
• Canonical SMILES: OC(=O)C1CCCCN1c1ccc(cc1S(=O)(=O)C)F
• InChI: InChI=1S/C13H16FNO4S/c1-20(18,19)12-8-9(14)5-6-10(12)15-7-3-2-4-11(15)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)
• InChIKey: KJTREUDOCPYOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-methanesulfonylphenyl)piperidine-2-carboxylic acid
• IUPAC传统名: 1-(4-fluoro-2-methanesulfonylphenyl)piperidine-2-carboxylic acid
• 别名: 1-[4-Fluoro-2-(methylsulphonyl)phenyl]piperidine-2-carboxylic acid; 1-[4-Fluoro-2-(methylsulfonyl)phenyl]piperidine-2-carboxylic acid

登记号

• MDL号: MFCD08692472
• PubChem SID: 160985405
• PubChem CID: 44717456

理论计算性质

• Acid pKa: 3.4168773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4668206
• LogD (pH = 7.4): -1.7939817
• Log P: 1.6046059
• 摩尔折射率: 72.6785 cm^3
• 极化性: 28.095024 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 184-186°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false