1-(benzenesulfonyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine

• ChemBase编号: 164612
• 分子式: C23H23ClN2O2S
• 平均质量: 426.95892
• 单一同位素质量: 426.11687667
• SMILES: c1c(ccc(c1)C(N1CCN(CC1)S(=O)(=O)c1ccccc1)c1ccccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H23ClN2O2S/c24-21-13-11-20(12-14-21)23(19-7-3-1-4-8-19)25-15-17-26(18-16-25)29(27,28)22-9-5-2-6-10-22/h1-14,23H,15-18H2
• InChIKey: SPJJNZAAMVPVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine
• IUPAC传统名: 1-(benzenesulfonyl)-4-[(4-chlorophenyl)(phenyl)methyl]piperazine
• 别名: 1-(p-Chloro-α-phenylbenzyl)-4-(phenylsulfonyl)piperazine; 1-[(4-Chlorophenyl)phenylmethyl]-4-(phenylsulfonyl)piperazine

登记号

• PubChem SID: 162258747
• PubChem CID: 25123144

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6757545
• LogD (pH = 7.4): 4.980827
• Log P: 4.9865065
• 摩尔折射率: 117.7596 cm^3
• 极化性: 46.646038 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C379790

1-[(4-Chlorophenyl)phenylmethyl]-4-(phenylsulfonyl)piperazine is an impurity of Cetirizine (C281100).