2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 749940
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H29N5O3/c1-3-29-19-7-5-4-6-17(19)15-26-11-9-22-21(28)18(26)12-20(27)25(2)10-8-16-13-23-24-14-16/h4-7,13-14,18H,3,8-12,15H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: DYPZIIPHMFPMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.784435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07924376
• LogD (pH = 7.4): 0.70348656
• Log P: 0.72165126
• 摩尔折射率: 111.8469 cm^3
• 极化性: 42.728123 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -0.51
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7