1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine

• ChemBase编号: 392397
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(nn(c1)C)C)CN1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1cn(nc1C)C
• InChI: InChI=1S/C18H26N4O/c1-15-17(12-20(2)19-15)14-22-10-8-21(9-11-22)13-16-6-4-5-7-18(16)23-3/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: KWCJYICSASVUDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31543905
• LogD (pH = 7.4): 1.396556
• Log P: 1.8877943
• 摩尔折射率: 105.2215 cm^3
• 极化性: 36.143593 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.15
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5