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

• ChemBase编号: 357486
• 分子式: C17H27FN2O
• 平均质量: 294.4074832
• 单一同位素质量: 294.21074171
• SMILES: N1(C(CN(CC1)CC(C)C)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C17H27FN2O/c1-14(2)11-19-8-9-20(17(13-19)7-10-21)12-15-3-5-16(18)6-4-15/h3-6,14,17,21H,7-13H2,1-2H3
• InChIKey: SQDRXXFYTSKTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61159945
• LogD (pH = 7.4): 0.9925107
• Log P: 2.578392
• 摩尔折射率: 85.4393 cm^3
• 极化性: 33.17402 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: 3.65
• LOG S: -1.42
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5