1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

• ChemBase编号: 22007
• 分子式: C13H13F3N2O4
• 平均质量: 318.2485296
• 单一同位素质量: 318.08274157
• SMILES: c1(c(cc(cc1)N1CCCC(C1)C(=O)O)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C13H13F3N2O4/c14-13(15,16)10-6-9(3-4-11(10)18(21)22)17-5-1-2-8(7-17)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20)
• InChIKey: LUJIWJDGWCJVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-nitro-3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
• 别名: 1-[4-Nitro-3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid; 1-([4-Nitro-3-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

登记号

• MDL号: MFCD08704869
• PubChem SID: 160985314
• PubChem CID: 44717675

理论计算性质

• Acid pKa: 3.7197242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3482424
• LogD (pH = 7.4): -0.16934079
• Log P: 3.1281404
• 摩尔折射率: 72.0129 cm^3
• 极化性: 25.613049 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 153-156°C

安全信息

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