1-[(4-methoxyphenyl)(phenyl)methyl]piperazine dihydrochloride

• ChemBase编号: 76226
• 分子式: C18H24Cl2N2O
• 平均质量: 355.30196
• 单一同位素质量: 354.12656876
• SMILES: N1(C(c2ccc(cc2)OC)c2ccccc2)CCNCC1.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C18H22N2O.2ClH/c1-21-17-9-7-16(8-10-17)18(15-5-3-2-4-6-15)20-13-11-19-12-14-20;;/h2-10,18-19H,11-14H2,1H3;2*1H
• InChIKey: UAUAGFRGQXAXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)(phenyl)methyl]piperazine dihydrochloride
• IUPAC传统名: 1-[(4-methoxyphenyl)(phenyl)methyl]piperazine dihydrochloride
• 别名: [(4-methoxyphenyl)phenylmethyl]piperazine dihydrochloride

登记号

• MDL号: MFCD08445578
• PubChem SID: 162041134
• PubChem CID: 17998861

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1757509
• LogD (pH = 7.4): 1.1592771
• Log P: 3.005283
• 摩尔折射率: 86.1021 cm^3
• 极化性: 34.014263 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