1-phenylpiperazine-2-carboxylic acid hydrate dihydrochloride

• ChemBase编号: 310317
• 分子式: C11H18Cl2N2O3
• 平均质量: 297.17822
• 单一同位素质量: 296.06944781
• SMILES: N1(C(C(=O)O)CNCC1)c1ccccc1.Cl.Cl.O
• Canonical SMILES: OC(=O)C1CNCCN1c1ccccc1.O.Cl.Cl
• InChI: InChI=1S/C11H14N2O2.2ClH.H2O/c14-11(15)10-8-12-6-7-13(10)9-4-2-1-3-5-9;;;/h1-5,10,12H,6-8H2,(H,14,15);2*1H;1H2
• InChIKey: CXCKAFUAARWALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenylpiperazine-2-carboxylic acid hydrate dihydrochloride
• IUPAC传统名: 1-phenylpiperazine-2-carboxylic acid hydrate dihydrochloride
• 别名: 1-phenyl-2-piperazinecarboxylic acid dihydrochloride hydrate

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2375114
• LogD (pH = 7.4): -1.2493277
• Log P: -1.2352457
• 摩尔折射率: 57.0719 cm^3
• 极化性: 21.988005 Å^3
• 极化表面积: 52.57 Å^2