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

• ChemBase编号: 475794
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(n(ccn1)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N4/c1-24-13-12-23-21(24)18-25-14-16-26(17-15-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,22H,14-18H2,1H3
• InChIKey: XLWUBHHEQZTSMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5652131
• LogD (pH = 7.4): 2.7179067
• Log P: 3.448848
• 摩尔折射率: 106.7247 cm^3
• 极化性: 41.514782 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.89
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5