1-[(tert-butoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase编号: 811082
• 分子式: C14H22N2O6
• 平均质量: 314.33428
• 单一同位素质量: 314.14778643
• SMILES: C1(CN(CCN1C(=O)OC(C)(C)C)C(=O)OCC=C)C(=O)O
• Canonical SMILES: C=CCOC(=O)N1CCN(C(C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O6/c1-5-8-21-12(19)15-6-7-16(10(9-15)11(17)18)13(20)22-14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,17,18)
• InChIKey: RRDGPPKUMBLVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-4-[(prop-2-en-1-yloxy)carbonyl]piperazine-2-carboxylic acid
• 别名: PIPERAZINE-1,2,4-TRICARBOXYLIC ACID 4-ALLYL ESTER 1-TERT-BUTYL ESTER

登记号

• CAS号: 221524-06-7

理论计算性质

• Acid pKa: 3.8202505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47783023
• LogD (pH = 7.4): -2.0481565
• Log P: 1.2048091
• 摩尔折射率: 76.626 cm^3
• 极化性: 30.026241 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%