1-(2-phenoxyethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase编号: 372847
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c([nH]cc1CN1CCN(CC1)CCOc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-3-7-19(8-4-1)22-23-17-20(24-22)18-26-13-11-25(12-14-26)15-16-27-21-9-5-2-6-10-21/h1-10,17H,11-16,18H2,(H,23,24)
• InChIKey: WBNARIMMTLUTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• 别名: 1-(2-phenoxyethyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.195238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0268555
• LogD (pH = 7.4): 2.9255598
• Log P: 3.3935838
• 摩尔折射率: 118.7372 cm^3
• 极化性: 42.938774 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 4.39
• LOG S: -3.03
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7