dihydrogen 1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine dichloride

• ChemBase编号: 287319
• 分子式: C25H27Cl3N2--
• 平均质量: 461.85428
• 单一同位素质量: 460.12398191
• SMILES: c1c(C(N2CCN(CC2)Cc2cccc(c2)C)c2ccccc2)ccc(c1)Cl.[Cl-].[Cl-]
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C.[Cl-].[Cl-]
• InChI: InChI=1S/C25H27ClN2.2ClH/c1-20-6-5-7-21(18-20)19-27-14-16-28(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;2*1H/p-2
• InChIKey: VCTHNOIYJIXQLV-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: dihydrogen 1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine dichloride
• IUPAC传统名: dihydrogen meclizine dichloride
• 别名: 1-((4-Chlorophenyl)(phenyl)methyl)-4-(3-methylbenzyl)piperazine dihydrochloride

登记号

• CAS号: 1104-22-9
• MDL号: MFCD00058199
• PubChem SID: 180672850
• PubChem CID: 51358256

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7845445
• LogD (pH = 7.4): 5.558482
• Log P: 6.3879414
• 摩尔折射率: 119.3922 cm^3
• 极化性: 46.576492 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%