2-[1-(2,2-dimethylpropyl)-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 374825
• 分子式: C19H31FN2O2
• 平均质量: 338.4600432
• 单一同位素质量: 338.23695646
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)F)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C19H31FN2O2/c1-19(2,3)14-22-9-8-21(13-16(22)7-10-23)12-15-11-17(24-4)5-6-18(15)20/h5-6,11,16,23H,7-10,12-14H2,1-4H3
• InChIKey: OLFJIRFKHFGXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(2,2-dimethylpropyl)-4-(2-fluoro-5-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2773703
• LogD (pH = 7.4): 1.4041907
• Log P: 2.7987216
• 摩尔折射率: 96.3006 cm^3
• 极化性: 37.53417 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -1.5
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6