4-[(4-chlorophenyl)(phenyl)methyl]-1-[(3-methylphenyl)methyl]piperazine-1,4-diium-1,4-bis(olate)

• ChemBase编号: 172573
• 分子式: C25H27ClN2O2
• 平均质量: 422.94708
• 单一同位素质量: 422.17610579
• SMILES: c1c(ccc(c1)C([N+]1(CC[N+](CC1)(Cc1cccc(c1)C)[O-])[O-])c1ccccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C([N+]1([O-])CC[N+](CC1)([O-])Cc1cccc(c1)C)c1ccccc1
• InChI: InChI=1S/C25H27ClN2O2/c1-20-6-5-7-21(18-20)19-27(29)14-16-28(30,17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3
• InChIKey: AGPRHOVRGSVTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)(phenyl)methyl]-1-[(3-methylphenyl)methyl]piperazine-1,4-diium-1,4-bis(olate)
• IUPAC传统名: 4-[(4-chlorophenyl)(phenyl)methyl]-1-[(3-methylphenyl)methyl]piperazine-1,4-diium-1,4-bis(olate)
• 别名: 1-[(4-Chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine 1,4-Dioxide; Meclizine N,N'-Dioxide

登记号

• CAS号: 114624-70-3
• PubChem SID: 164228483
• PubChem CID: 53641921

理论计算性质

• Acid pKa: 18.61663
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1391897
• LogD (pH = 7.4): 4.139191
• Log P: 4.139191
• 摩尔折射率: 123.482 cm^3
• 极化性: 46.76391 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M202705

A metabolite of Meclizine (M202700).

参考文献

• Chen, X., et al.: J. Anal. Toxicol., 18, 150 (1994)
• Wilson, I., et al.: Ther. Drug Monit., 18, 484 (1994)