1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 823098
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H28N2O2/c1-17-7-4-5-8-18(17)15-22-11-13-23(14-12-22)16-19-9-6-10-20(24-2)21(19)25-3/h4-10H,11-16H2,1-3H3
• InChIKey: KRWMEXIBTCSJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-(2,3-dimethoxybenzyl)-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.971973
• LogD (pH = 7.4): 2.7442615
• Log P: 3.6843143
• 摩尔折射率: 103.231 cm^3
• 极化性: 40.11832 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -1.66
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4