9H-fluoren-9-ylmethyl 4-(but-3-enoyl)piperazine-1-carboxylate

• ChemBase编号: 92587
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1(CCN(CC1)C(=O)CC=C)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: C=CCC(=O)N1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H24N2O3/c1-2-7-22(26)24-12-14-25(15-13-24)23(27)28-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h2-6,8-11,21H,1,7,12-16H2
• InChIKey: WRSRYPVHNSMIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9H-fluoren-9-ylmethyl 4-(but-3-enoyl)piperazine-1-carboxylate
• IUPAC传统名: 9H-fluoren-9-ylmethyl 4-(but-3-enoyl)piperazine-1-carboxylate
• 别名: 9H-fluoren-9-ylmethyl 4-(3-butenoyl)tetrahydro-1(2H)-pyrazinecarboxylate; 9H-Fluoren-9-ylmethyl 4-(3-butenoyl)tetrahydro-1(2H)-pyrazinecarboxylate; 4-(1-But-3-enoyl)piperazine, N1-FMOC protected 97%

登记号

• CAS号: 876728-43-7
• MDL号: MFCD08271967
• PubChem SID: 162079285
• PubChem CID: 18525938

理论计算性质

• Acid pKa: 17.404562
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.137376
• LogD (pH = 7.4): 3.137376
• Log P: 3.137376
• 摩尔折射率: 108.4886 cm^3
• 极化性: 42.945656 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 104.5-107°C

产品相关信息

• 纯度: 97%