1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(diphenylmethyl)piperazine

• ChemBase编号: 584227
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(n(c(nc1)C)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: Cc1ncc(n1C)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-19-24-17-22(25(19)2)18-26-13-15-27(16-14-26)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,23H,13-16,18H2,1-2H3
• InChIKey: PMMPXAKXIWSHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(diphenylmethyl)piperazine
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-4-(diphenylmethyl)piperazine
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-(diphenylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10397098
• LogD (pH = 7.4): 2.5196996
• Log P: 3.4187474
• 摩尔折射率: 111.7159 cm^3
• 极化性: 43.27981 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: 1.59
• LOG S: -2.18
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5