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

• ChemBase编号: 825215
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C20H29FN4O/c1-3-20-22-15(2)19(23-20)14-24-9-10-25(18(13-24)8-11-26)12-16-4-6-17(21)7-5-16/h4-7,18,26H,3,8-14H2,1-2H3,(H,22,23)
• InChIKey: MIDOGYLVRBMIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.4485445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2275845
• LogD (pH = 7.4): 1.2572826
• Log P: 1.8150638
• 摩尔折射率: 102.7991 cm^3
• 极化性: 39.429672 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 2.77
• LOG S: -2.52
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6