2-(2,4-dimethoxyphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 501432
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)Cc2c(cc(cc2)OC)OC)cccn1
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C21H28N4O3/c1-24-9-11-25(12-10-24)21-17(5-4-8-22-21)15-23-20(26)13-16-6-7-18(27-2)14-19(16)28-3/h4-8,14H,9-13,15H2,1-3H3,(H,23,26)
• InChIKey: WXKOTMPRXQGASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2,4-dimethoxyphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.192248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22667597
• LogD (pH = 7.4): 1.4596463
• Log P: 1.7688067
• 摩尔折射率: 110.2588 cm^3
• 极化性: 41.932724 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 0.74
• LOG S: -2.63
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7