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

• ChemBase编号: 519571
• 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(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccccc1F
• InChI: InChI=1S/C23H31FN2O2/c1-17-18(2)23(28-3)9-8-19(17)15-26-12-11-25(16-21(26)10-13-27)14-20-6-4-5-7-22(20)24/h4-9,21,27H,10-16H2,1-3H3
• InChIKey: CAAQGCGRGYLDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-fluorophenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-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): 1.3224183
• LogD (pH = 7.4): 3.0964715
• Log P: 3.9277334
• 摩尔折射率: 112.8533 cm^3
• 极化性: 43.288925 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: -2.34
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6