1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

• ChemBase编号: 275621
• 分子式: C14H14F3NO3
• 平均质量: 301.2610696
• 单一同位素质量: 301.09257797
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H14F3NO3/c1-18-11(19)7-6-10(13(20)21)12(18)8-2-4-9(5-3-8)14(15,16)17/h2-5,10,12H,6-7H2,1H3,(H,20,21)
• InChIKey: FPUNJBIWQDUYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• 别名: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

登记号

• MDL号: MFCD07377693
• PubChem SID: 164331531
• PubChem CID: 54593782

理论计算性质

• Acid pKa: 4.200906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81154436
• LogD (pH = 7.4): -0.9034663
• Log P: 2.1293762
• 摩尔折射率: 68.098 cm^3
• 极化性: 25.482018 Å^3
• 极化表面积: 57.61 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: 188 - 190°C
• 疏水性(logP): 1.99

产品相关信息

• 纯度: 95%