1-{[2-(3,4-dimethoxyphenoxy)phenyl]methyl}-4-methylpiperazine

• ChemBase编号: 753078
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(Oc2cc(c(cc2)OC)OC)cccc1)CN1CCN(CC1)C
• Canonical SMILES: COc1cc(ccc1OC)Oc1ccccc1CN1CCN(CC1)C
• InChI: InChI=1S/C20H26N2O3/c1-21-10-12-22(13-11-21)15-16-6-4-5-7-18(16)25-17-8-9-19(23-2)20(14-17)24-3/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: NJNSUKFVOURBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,4-dimethoxyphenoxy)phenyl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[2-(3,4-dimethoxyphenoxy)phenyl]methyl}-4-methylpiperazine
• 别名: 1-[2-(3,4-dimethoxyphenoxy)benzyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37814826
• LogD (pH = 7.4): 2.1508691
• Log P: 2.9467068
• 摩尔折射率: 99.818 cm^3
• 极化性: 39.067062 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.93
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6