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

• ChemBase编号: 766273
• 分子式: C19H31FN2O2
• 平均质量: 338.4600432
• 单一同位素质量: 338.23695646
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)CC(C)(C)C
• InChI: InChI=1S/C19H31FN2O2/c1-19(2,3)14-21-8-9-22(16(13-21)7-10-23)12-15-5-6-17(24-4)11-18(15)20/h5-6,11,16,23H,7-10,12-14H2,1-4H3
• InChIKey: GFNDLQUQTWTREO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21815874
• LogD (pH = 7.4): 1.4908655
• Log P: 2.7987216
• 摩尔折射率: 96.3006 cm^3
• 极化性: 37.53431 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: 3.99
• LOG S: -1.21
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6