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

• ChemBase编号: 368858
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)CC)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C21H29N5O3/c1-3-26-15-17(13-24-26)12-23-20(27)11-19-21(28)22-9-10-25(19)14-16-5-7-18(8-6-16)29-4-2/h5-8,13,15,19H,3-4,9-12,14H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: XFIRFYNRELIXGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.605676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.065820746
• LogD (pH = 7.4): 0.6648044
• Log P: 0.689798
• 摩尔折射率: 122.1598 cm^3
• 极化性: 42.646545 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.18
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6