2-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)(2H4)ethan-1-ol

• ChemBase编号: 164534
• 分子式: C19H23ClN2O
• 平均质量: 330.85172
• 单一同位素质量: 330.14989105
• SMILES: c1cccc(c1c1ccc(cc1)Cl)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccccc1c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O/c20-18-7-5-16(6-8-18)19-4-2-1-3-17(19)15-22-11-9-21(10-12-22)13-14-23/h1-8,23H,9-15H2
• InChIKey: XGASXXNYJHWVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)(^2H₄)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)(^2H₄)ethanol
• 别名: 2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethanol-d4

登记号

• PubChem SID: 162258669
• PubChem CID: 71314795

理论计算性质

• Acid pKa: 15.593098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39504242
• LogD (pH = 7.4): 2.13535
• Log P: 3.32293
• 摩尔折射率: 96.8841 cm^3
• 极化性: 39.00686 Å^3
• 极化表面积: 26.71 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 - C378702

Labelled 2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethanol (C378700). 2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethanol is an impurity of (R)-Cetirizine (C281106).