1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 555542
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H25N3O3/c1-15-4-3-5-21-17(15)13-23-8-6-22(7-9-23)12-16-10-19-20(26-14-25-19)11-18(16)24-2/h3-5,10-11H,6-9,12-14H2,1-2H3
• InChIKey: ZVGAJLQIWZTLBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.75341874
• LogD (pH = 7.4): 2.1674826
• Log P: 2.3290184
• 摩尔折射率: 99.8556 cm^3
• 极化性: 39.135937 Å^3
• 极化表面积: 47.06 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: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.77
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 5