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

• ChemBase编号: 526222
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H28N4O2/c1-16-18(21-19(20-16)17-5-3-2-4-6-17)15-23-9-7-22(8-10-23)11-13-25-14-12-24/h2-6,24H,7-15H2,1H3,(H,20,21)
• InChIKey: IDVRTUOEPGMBBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3990408
• LogD (pH = 7.4): 0.70840067
• Log P: 1.2120181
• 摩尔折射率: 110.6705 cm^3
• 极化性: 39.381058 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: 2.0
• LOG S: -1.81
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8