2-{1-[(4-fluorophenyl)methyl]-4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 617624
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: n1(c(CN2CC(N(Cc3ccc(F)cc3)CC2)CCO)cnc1)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cncn1CC(C)C
• InChI: InChI=1S/C21H31FN4O/c1-17(2)12-26-16-23-11-21(26)15-24-8-9-25(20(14-24)7-10-27)13-18-3-5-19(22)6-4-18/h3-6,11,16-17,20,27H,7-10,12-15H2,1-2H3
• InChIKey: VZTOHLYYEJUWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[(1-isobutyl-1H-imidazol-5-yl)methyl]-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): 0.048747778
• LogD (pH = 7.4): 1.9002556
• Log P: 2.3280723
• 摩尔折射率: 107.7809 cm^3
• 极化性: 41.342297 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.75
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8