2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-phenylbutanoic acid

• ChemBase编号: 76209
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)C(C(=O)O)CCc1ccccc1
• Canonical SMILES: OC(=O)C(N1CCN(CC1)C(=O)OC(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)21-13-11-20(12-14-21)16(17(22)23)10-9-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,23)
• InChIKey: QFXHCEPJOKHODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-phenylbutanoic acid
• IUPAC传统名: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-4-phenylbutanoic acid
• 别名: 2-{4-[(tert-butyl)oxycarbonyl]piperazinyl}-4-phenylbutanoic acid; 2-(4-(tert-butoxycarbonyl)piperazin-1-yl)-4-phenylbutanoic acid

登记号

• CAS号: 885274-45-3
• MDL号: MFCD01862502
• PubChem SID: 162041117
• PubChem CID: 2762243

理论计算性质

• Acid pKa: 1.3665837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3678483
• LogD (pH = 7.4): 0.31199345
• Log P: 0.36832428
• 摩尔折射率: 95.5371 cm^3
• 极化性: 37.488106 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%