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

• ChemBase编号: 575382
• 分子式: C17H26ClFN2O
• 平均质量: 328.8525432
• 单一同位素质量: 328.17176936
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)Cl)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H26ClFN2O/c1-13(2)10-21-7-6-20(12-16(21)5-8-22)11-14-3-4-15(19)9-17(14)18/h3-4,9,13,16,22H,5-8,10-12H2,1-2H3
• InChIKey: WTNNZFCCPAZUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-4-fluorobenzyl)-1-isobutyl-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): -0.014420075
• LogD (pH = 7.4): 1.5828503
• Log P: 3.1824367
• 摩尔折射率: 90.2441 cm^3
• 极化性: 35.0565 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -1.78
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5