2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 402593
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C23H30N4O4/c1-2-30-19-8-6-18(7-9-19)17-27-13-12-26-23(29)21(27)15-22(28)25-11-4-14-31-20-5-3-10-24-16-20/h3,5-10,16,21H,2,4,11-15,17H2,1H3,(H,25,28)(H,26,29)
• InChIKey: SSEKDAVXBHDYSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.759548
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18790038
• LogD (pH = 7.4): 0.63896483
• Log P: 0.6669938
• 摩尔折射率: 117.1559 cm^3
• 极化性: 45.69889 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.91
• LOG S: -1.96
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 9