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

• ChemBase编号: 761522
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(CN(Cc2cn(nc2)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H26N4O/c1-18(2)14-21(13-15-11-19-20(3)12-15)9-10-22(18)16-7-5-6-8-17(16)23-4/h5-8,11-12H,9-10,13-14H2,1-4H3
• InChIKey: AEXBZWPTZGUENQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.444359
• LogD (pH = 7.4): 2.1480665
• Log P: 2.6202228
• 摩尔折射率: 105.5729 cm^3
• 极化性: 35.837505 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.3
• LOG S: -2.45
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4