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

• ChemBase编号: 357444
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1nccn1CC
• InChI: InChI=1S/C19H27FN4O/c1-2-23-9-8-21-19(23)15-22-10-11-24(18(14-22)7-12-25)13-16-3-5-17(20)6-4-16/h3-6,8-9,18,25H,2,7,10-15H2,1H3
• InChIKey: ROWASEAJZUAADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylimidazol-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(4-fluorobenzyl)-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): -0.69124377
• LogD (pH = 7.4): 1.2667701
• Log P: 1.5937425
• 摩尔折射率: 98.2348 cm^3
• 极化性: 37.662807 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.85
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6