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

• ChemBase编号: 430838
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc(F)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cccc(c1)F
• InChI: InChI=1S/C23H31FN2O2/c1-17-18(2)23(28-3)8-7-20(17)15-26-11-10-25(16-22(26)9-12-27)14-19-5-4-6-21(24)13-19/h4-8,13,22,27H,9-12,14-16H2,1-3H3
• InChIKey: WCAPWUYNAPPPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3-fluorobenzyl)-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): 1.2340317
• LogD (pH = 7.4): 3.007452
• Log P: 3.9277334
• 摩尔折射率: 112.8533 cm^3
• 极化性: 43.28906 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: 4.74
• LOG S: -2.03
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6