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

• ChemBase编号: 695071
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c([nH]cc1CN1CCN(CC1)CCOCCO)c1ccccc1
• Canonical SMILES: OCCOCCN1CCN(CC1)Cc1nc([nH]c1)c1ccccc1
• InChI: InChI=1S/C18H26N4O2/c23-11-13-24-12-10-21-6-8-22(9-7-21)15-17-14-19-18(20-17)16-4-2-1-3-5-16/h1-5,14,23H,6-13,15H2,(H,19,20)
• InChIKey: CAABTIKZTFLBLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.194724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3545893
• LogD (pH = 7.4): 0.5423229
• Log P: 1.0124568
• 摩尔折射率: 105.5208 cm^3
• 极化性: 37.617435 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 1.86
• LOG S: -1.47
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8