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

• ChemBase编号: 435219
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(n(ccn1)CCC)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CCCn1ccnc1CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C18H26N4/c1-3-10-22-11-9-19-18(22)15-21-13-12-20(2)17(14-21)16-7-5-4-6-8-16/h4-9,11,17H,3,10,12-15H2,1-2H3
• InChIKey: OMZAGCBHUDUEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-2-phenyl-4-[(1-propylimidazol-2-yl)methyl]piperazine
• 别名: 1-methyl-2-phenyl-4-[(1-propyl-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): -0.20630497
• LogD (pH = 7.4): 1.9046862
• Log P: 2.6037052
• 摩尔折射率: 91.3847 cm^3
• 极化性: 35.579723 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: 2.22
• LOG S: -2.26
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5