1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 258434
• 分子式: C13H14F2N2O3
• 平均质量: 284.2586664
• 单一同位素质量: 284.09724876
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C13H14F2N2O3/c14-9-3-4-11(10(15)6-9)16-13(20)17-5-1-2-8(7-17)12(18)19/h3-4,6,8H,1-2,5,7H2,(H,16,20)(H,18,19)
• InChIKey: WCQLXRAKIDQDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: 1-{[(2,4-difluorophenyl)amino]carbonyl}piperidine-3-carboxylic acid

登记号

• MDL号: MFCD08444836
• PubChem SID: 164314344
• PubChem CID: 16228273

理论计算性质

• Acid pKa: 3.7609878
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09930233
• LogD (pH = 7.4): -1.4407107
• Log P: 1.8391848
• 摩尔折射率: 68.0518 cm^3
• 极化性: 24.919254 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.46

产品相关信息

• 纯度: 95%