2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 391819
• 分子式: C24H33FN2O3
• 平均质量: 416.5288232
• 单一同位素质量: 416.24752115
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H33FN2O3/c1-17-18(2)23(29-3)8-6-20(17)15-27-11-10-26(16-21(27)9-12-28)14-19-5-7-22(25)24(13-19)30-4/h5-8,13,21,28H,9-12,14-16H2,1-4H3
• InChIKey: RZSYFHNSQOFIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(4-fluoro-3-methoxybenzyl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0987154
• LogD (pH = 7.4): 2.8726816
• Log P: 3.7700622
• 摩尔折射率: 119.3165 cm^3
• 极化性: 45.807457 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -1.79
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6