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

• ChemBase编号: 395843
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C24H29FN4O2/c1-31-22-8-6-20(7-9-22)29-12-11-26-24(29)18-27-13-14-28(21(17-27)10-15-30)16-19-4-2-3-5-23(19)25/h2-9,11-12,21,30H,10,13-18H2,1H3
• InChIKey: WZIGWJXFBITYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-fluorobenzyl)-4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-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): 0.77455604
• LogD (pH = 7.4): 2.4996848
• Log P: 2.7372217
• 摩尔折射率: 130.0463 cm^3
• 极化性: 46.842613 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.7
• LOG S: -1.81
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7