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

• ChemBase编号: 328730
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(ccn1)CC)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1nccn1CC
• InChI: InChI=1S/C20H30N4O/c1-2-23-12-10-21-20(23)17-22-13-14-24(19(16-22)9-15-25)11-8-18-6-4-3-5-7-18/h3-7,10,12,19,25H,2,8-9,11,13-17H2,1H3
• InChIKey: KVCPJLNIRYWAIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4404728
• LogD (pH = 7.4): 0.70904976
• Log P: 1.7397017
• 摩尔折射率: 102.7734 cm^3
• 极化性: 39.7888 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -1.98
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7