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

• ChemBase编号: 378004
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C23H30N4O4/c1-16-13-24-8-7-17(16)14-26(2)22(28)12-20-23(29)25-9-10-27(20)15-18-5-6-19(30-3)11-21(18)31-4/h5-8,11,13,20H,9-10,12,14-15H2,1-4H3,(H,25,29)
• InChIKey: GUPDXBVHACHUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.723341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18708633
• LogD (pH = 7.4): 0.89497024
• Log P: 0.9100758
• 摩尔折射率: 118.0034 cm^3
• 极化性: 45.617767 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -0.003
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6