1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid

• ChemBase编号: 22017
• 分子式: C13H13F3N2O4
• 平均质量: 318.2485296
• 单一同位素质量: 318.08274157
• SMILES: c1c(cc(c(c1)N1C(CCCC1)C(=O)O)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: OC(=O)C1CCCCN1c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H13F3N2O4/c14-13(15,16)8-4-5-9(11(7-8)18(21)22)17-6-2-1-3-10(17)12(19)20/h4-5,7,10H,1-3,6H2,(H,19,20)
• InChIKey: SNQXBGASHVBPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
• IUPAC传统名: 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
• 别名: 1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid

登记号

• MDL号: MFCD08692423
• PubChem SID: 160985324
• PubChem CID: 44717674

理论计算性质

• Acid pKa: 3.5175643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4646456
• LogD (pH = 7.4): 0.06936272
• Log P: 3.439428
• 摩尔折射率: 71.7569 cm^3
• 极化性: 25.614038 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false