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

• ChemBase编号: 654489
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C23H31FN2O3/c1-3-29-21-7-4-18(5-8-21)16-26-12-11-25(17-20(26)10-13-27)15-19-6-9-22(24)23(14-19)28-2/h4-9,14,20,27H,3,10-13,15-17H2,1-2H3
• InChIKey: BBJQXBBBWUBOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-ethoxybenzyl)-4-(4-fluoro-3-methoxybenzyl)-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): 0.6943729
• LogD (pH = 7.4): 2.4504125
• Log P: 3.1000273
• 摩尔折射率: 113.9827 cm^3
• 极化性: 44.11925 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -1.71
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6