1-(4-fluoro-2-methanesulfonylphenyl)piperidine-3-carboxylic acid

• ChemBase编号: 22095
• 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)N1CC(CCC1)C(=O)O)F
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cc1S(=O)(=O)C)F
• InChI: InChI=1S/C13H16FNO4S/c1-20(18,19)12-7-10(14)4-5-11(12)15-6-2-3-9(8-15)13(16)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)
• InChIKey: AAYAFMIVXVHLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-2-methanesulfonylphenyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-fluoro-2-methanesulfonylphenyl)piperidine-3-carboxylic acid
• 别名: 1-[4-Fluoro-2-(methylsulphonyl)phenyl]piperidine-3-carboxylic acid; 1-[4-Fluoro-2-(methylsulfonyl)phenyl]piperidine-3-carboxylic acid

登记号

• MDL号: MFCD08692470
• PubChem SID: 160985402
• PubChem CID: 44717457

理论计算性质

• Acid pKa: 3.631701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5715815
• LogD (pH = 7.4): -2.0384438
• Log P: 1.2933183
• 摩尔折射率: 72.9345 cm^3
• 极化性: 28.095541 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: 177-180°C

安全信息

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