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

• ChemBase编号: 172571
• 分子式: C25H29ClN2O
• 平均质量: 408.96356
• 单一同位素质量: 408.19684124
• SMILES: c1c(ccc(c1)C(N1CCN(CC1)Cc1cccc(c1)C)c1ccccc1)Cl.O
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C.O
• InChI: InChI=1S/C25H27ClN2.H2O/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;1H2
• InChIKey: UIUKFYARCZOVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine hydrate
• IUPAC传统名: meclizine hydrate
• 别名: 1-[(4-Chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine DiHydrochloride Hydrate; UCB-5062; Ancolan; Antivert; Bonamine; Bonine; Calmonal; Permesin; Postafen; Meclozine Dihydrochloride Monohydrate; Meclizine Dihydrochloride Monohydrate

登记号

• CAS号: 31884-77-2
• PubChem SID: 164228481
• PubChem CID: 71749919

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

理化性质

• 溶解度: Chloroform; DMSO
• 外观: White Solid
• 熔点: 210-213°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M202700

Antiemetic.

参考文献

• Cohen, B., et al.: Arch. Neurol., 27, 129 (1972)