benzyl (2R)-2-methylpiperazine-1-carboxylate hydrochloride

• ChemBase编号: 800928
• 分子式: C13H19ClN2O2
• 平均质量: 270.75516
• 单一同位素质量: 270.11350554
• SMILES: Cl.[C@H]1(CNCCN1C(=O)OCc1ccccc1)C
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-11-9-14-7-8-15(11)13(16)17-10-12-5-3-2-4-6-12;/h2-6,11,14H,7-10H2,1H3;1H/t11-;/m1./s1
• InChIKey: WQPQNIUAWYRGJF-RFVHGSKJSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R)-2-methylpiperazine-1-carboxylate hydrochloride
• IUPAC传统名: benzyl (2R)-2-methylpiperazine-1-carboxylate hydrochloride
• 别名: (R)-2-Methyl-piperazine-1-carboxylic acid benzyl ester hydrochloride

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7366606
• LogD (pH = 7.4): 0.9921249
• Log P: 1.6414747
• 摩尔折射率: 65.6697 cm^3
• 极化性: 25.9112 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%