2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 681065
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C23H30N4O3/c1-16-17(2)21(30-4)8-7-19(16)15-27-11-10-25-23(29)20(27)12-22(28)26(3)14-18-6-5-9-24-13-18/h5-9,13,20H,10-12,14-15H2,1-4H3,(H,25,29)
• InChIKey: XDOLVSBTDPWOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.870701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39867944
• LogD (pH = 7.4): 1.5183645
• Log P: 1.5811684
• 摩尔折射率: 116.5814 cm^3
• 极化性: 44.855034 Å^3
• 极化表面积: 74.77 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: 2.33
• LOG S: -0.52
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6