benzyl 3-(hydroxymethyl)piperazine-1-carboxylate

• ChemBase编号: 293297
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: OCC1NCCN(C(=O)OCc2ccccc2)C1
• Canonical SMILES: OCC1NCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O3/c16-9-12-8-15(7-6-14-12)13(17)18-10-11-4-2-1-3-5-11/h1-5,12,14,16H,6-10H2
• InChIKey: WYLJXEXNZWQHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-(hydroxymethyl)piperazine-1-carboxylate
• IUPAC传统名: benzyl 3-(hydroxymethyl)piperazine-1-carboxylate
• 别名: 4-N-Cbz-(2-Hydroxymethyl)piperazine; 3-Hydroxymethyl-piperazine-1-carboxylic acid benzyl ester

登记号

• CAS号: 191739-40-9
• PubChem SID: 180678828
• PubChem CID: 2757383

理论计算性质

• Acid pKa: 15.078465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1840124
• LogD (pH = 7.4): 0.34678414
• Log P: 0.59456474
• 摩尔折射率: 67.2134 cm^3
• 极化性: 26.542938 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%