2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 825553
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(Cc2ccncc2C)C)cc(c1)OC
• InChI: InChI=1S/C23H30N4O4/c1-16-13-24-6-5-18(16)15-26(2)22(28)12-21-23(29)25-7-8-27(21)14-17-9-19(30-3)11-20(10-17)31-4/h5-6,9-11,13,21H,7-8,12,14-15H2,1-4H3,(H,25,29)
• InChIKey: AGWDJQMPGZGLAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.8312025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.097079165
• LogD (pH = 7.4): 0.8915301
• Log P: 0.9100758
• 摩尔折射率: 118.0034 cm^3
• 极化性: 45.61759 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: -0.38
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6