2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 423555
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-29-18-6-4-16(5-7-18)14-26-9-8-22-21(28)19(26)10-20(27)25-13-17-12-23-15(2)11-24-17/h4-7,11-12,19H,3,8-10,13-14H2,1-2H3,(H,22,28)(H,25,27)
• InChIKey: GUTNTLKRPRRIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.299675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0532126
• LogD (pH = 7.4): -0.34105927
• Log P: -0.3173728
• 摩尔折射率: 108.2633 cm^3
• 极化性: 42.20982 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 1.31
• LOG S: -1.92
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6