3,3-dinitro-2-phenylpiperidine-2-carboxylic acid

• ChemBase编号: 111415
• 分子式: C12H13N3O6
• 平均质量: 295.24812
• 单一同位素质量: 295.08043515
• SMILES: OC(=O)C1(NCCCC1([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
• Canonical SMILES: OC(=O)C1(NCCCC1([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C12H13N3O6/c16-10(17)12(9-5-2-1-3-6-9)11(14(18)19,15(20)21)7-4-8-13-12/h1-3,5-6,13H,4,7-8H2,(H,16,17)
• InChIKey: YRXHHTBLOLJGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dinitro-2-phenylpiperidine-2-carboxylic acid
• IUPAC传统名: 3,3-dinitro-2-phenylpiperidine-2-carboxylic acid
• 别名: DINITROPHENYL-PIPECOLIC ACID

登记号

• PubChem SID: 162106573
• PubChem CID: 44135546

理论计算性质

• Acid pKa: 0.8407441
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7372555
• LogD (pH = 7.4): -1.0259746
• Log P: -0.731894
• 摩尔折射率: 68.8344 cm^3
• 极化性: 26.704918 Å^3
• 极化表面积: 140.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05219087

MP Biomedicals Rare Chemical collection