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

• ChemBase编号: 699772
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H28N2O3/c1-24-19-8-4-6-17(14-19)15-22-10-12-23(13-11-22)16-18-7-5-9-20(25-2)21(18)26-3/h4-9,14H,10-13,15-16H2,1-3H3
• InChIKey: ZYFXJPFVVOCOGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81504047
• LogD (pH = 7.4): 2.5253947
• Log P: 3.0132215
• 摩尔折射率: 104.653 cm^3
• 极化性: 40.851444 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -1.0
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4