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

• ChemBase编号: 475277
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(CN(Cc2c(nc[nH]2)C)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H26N4O/c1-14-17(20-13-19-14)11-21-9-10-22(18(2,3)12-21)15-5-7-16(23-4)8-6-15/h5-8,13H,9-12H2,1-4H3,(H,19,20)
• InChIKey: WXIUVKJCTGMJKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0556345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2763106
• LogD (pH = 7.4): 1.5415325
• Log P: 2.1252642
• 摩尔折射率: 94.0933 cm^3
• 极化性: 35.847248 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.38
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4