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

• ChemBase编号: 457572
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C23H30N4O3/c1-3-26(16-19-9-11-24-12-10-19)22(28)15-21-23(29)25-13-14-27(21)17-18-5-7-20(8-6-18)30-4-2/h5-12,21H,3-4,13-17H2,1-2H3,(H,25,29)
• InChIKey: YFTQRFXUVDHXOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8173685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40131688
• LogD (pH = 7.4): 1.2409002
• Log P: 1.2679416
• 摩尔折射率: 115.9962 cm^3
• 极化性: 45.007095 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.49
• LOG S: -1.3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6