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

• ChemBase编号: 321853
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(C(CN(Cc2cc(OC)ccc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H27FN2O2/c1-26-21-4-2-3-18(13-21)14-23-10-11-24(20(16-23)9-12-25)15-17-5-7-19(22)8-6-17/h2-8,13,20,25H,9-12,14-16H2,1H3
• InChIKey: AHAIDACEGBBQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(3-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): 0.45532677
• LogD (pH = 7.4): 2.2171545
• Log P: 2.9008908
• 摩尔折射率: 102.7709 cm^3
• 极化性: 39.758644 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: 3.84
• LOG S: -1.23
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6