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

• ChemBase编号: 424949
• 分子式: C18H28ClFN2O
• 平均质量: 342.8791232
• 单一同位素质量: 342.18741943
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)Cl)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H28ClFN2O/c1-18(2,3)13-22-8-7-21(12-16(22)6-9-23)11-14-4-5-15(20)10-17(14)19/h4-5,10,16,23H,6-9,11-13H2,1-3H3
• InChIKey: DJSCSJSKOOEPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-4-fluorobenzyl)-1-(2,2-dimethylpropyl)-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): 0.44090348
• LogD (pH = 7.4): 2.0972126
• Log P: 3.5604377
• 摩尔折射率: 94.6422 cm^3
• 极化性: 36.894592 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: 4.8
• LOG S: -2.17
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6