1-[4-(benzyloxy)-3-chlorophenyl]piperazine

• ChemBase编号: 161776
• 分子式: C17H19ClN2O
• 平均质量: 302.79856
• 单一同位素质量: 302.11859092
• SMILES: c1(c(ccc(c1)N1CCNCC1)OCc1ccccc1)Cl
• Canonical SMILES: Clc1cc(ccc1OCc1ccccc1)N1CCNCC1
• InChI: InChI=1S/C17H19ClN2O/c18-16-12-15(20-10-8-19-9-11-20)6-7-17(16)21-13-14-4-2-1-3-5-14/h1-7,12,19H,8-11,13H2
• InChIKey: GMWFVNNUKZUKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)-3-chlorophenyl]piperazine
• IUPAC传统名: 1-[4-(benzyloxy)-3-chlorophenyl]piperazine
• 别名: 1-[3-Chloro-4-(phenylmethoxy)phenyl]-piperazine; 1-(4-Benzyloxy-3-chlorophenyl)piperazine

登记号

• CAS号: 800371-67-9
• PubChem SID: 162255911
• PubChem CID: 23111478

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7085499
• LogD (pH = 7.4): 2.2228029
• Log P: 3.7162077
• 摩尔折射率: 87.1226 cm^3
• 极化性: 33.622833 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - B286280

Used in the preparation of piperazinylphenyl sulfamate derivatives.