1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 92183
• 分子式: C24H24N2O6
• 平均质量: 436.45716
• 单一同位素质量: 436.1634365
• SMILES: N1(C(=O)OCC2c3c(cccc3)c3c2cccc3)CCN(CC1C(=O)O)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)N1CCN(C(C1)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H24N2O6/c1-2-13-31-23(29)25-11-12-26(21(14-25)22(27)28)24(30)32-15-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h2-10,20-21H,1,11-15H2,(H,27,28)
• InChIKey: HQKQHTTWUFGNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• 别名: 4-allyl 1-(9-H-fluoren-9-ylmethyl) hydrogen piperazine-1,2,4-tricarboxylate; 4-Allyl 1-(9-H-fluoren-9-ylmethyl) hydrogen piperazine-1,2,4-tricarboxylate; 4-[(Allyloxy)carbonyl]piperazine-2-carboxylic acid, N1-FMOC protected 97%

登记号

• CAS号: 898289-65-1
• MDL号: MFCD03094919
• PubChem SID: 162078881
• PubChem CID: 18525945

理论计算性质

• Acid pKa: 3.6872663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5256318
• LogD (pH = 7.4): 0.026181335
• Log P: 3.33674
• 摩尔折射率: 115.8328 cm^3
• 极化性: 45.98787 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 61.5-62.5°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%