2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 558011
• 分子式: C21H26ClFN2O
• 平均质量: 376.8953432
• 单一同位素质量: 376.17176936
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)Cl)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C21H26ClFN2O/c22-21-14-19(23)7-6-18(21)15-24-11-12-25(20(16-24)9-13-26)10-8-17-4-2-1-3-5-17/h1-7,14,20,26H,8-13,15-16H2
• InChIKey: OWKZZTPIQBYHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-4-fluorobenzyl)-1-(2-phenylethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.103587
• LogD (pH = 7.4): 2.8602667
• Log P: 3.951268
• 摩尔折射率: 105.8675 cm^3
• 极化性: 40.880497 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -2.96
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7