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

• ChemBase编号: 772541
• 分子式: C23H30F2N2O2
• 平均质量: 404.4933064
• 单一同位素质量: 404.22753465
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2c(c(F)ccc2)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H30F2N2O2/c1-16-17(2)22(29-3)8-7-18(16)14-27-11-10-26(15-20(27)9-12-28)13-19-5-4-6-21(24)23(19)25/h4-8,20,28H,9-15H2,1-3H3
• InChIKey: LOUCSGNTBIXQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-difluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-difluorobenzyl)-1-(4-methoxy-2,3-dimethylbenzyl)-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): 1.561783
• LogD (pH = 7.4): 3.3302188
• Log P: 4.0704355
• 摩尔折射率: 113.0697 cm^3
• 极化性: 42.951168 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: 4.81
• LOG S: -2.69
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6