1-(4-methanesulfonyl-2-methylphenyl)piperidine-3-carboxylic acid

• ChemBase编号: 22197
• 分子式: C14H19NO4S
• 平均质量: 297.36996
• 单一同位素质量: 297.10347909
• SMILES: c1c(ccc(c1C)N1CC(CCC1)C(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cc1C)S(=O)(=O)C
• InChI: InChI=1S/C14H19NO4S/c1-10-8-12(20(2,18)19)5-6-13(10)15-7-3-4-11(9-15)14(16)17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,17)
• InChIKey: QLPSKXHCJMTOOE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09038320
• PubChem SID: 160985504
• PubChem CID: 44118816

理论计算性质

• Acid pKa: 3.7405376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15884256
• LogD (pH = 7.4): -1.6509029
• Log P: 1.4691002
• 摩尔折射率: 77.7593 cm^3
• 极化性: 30.089415 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: 126-127°C

安全信息

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