2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 742243
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C20H27N5O3/c1-3-28-16-6-4-15(5-7-16)13-25-11-10-23-20(27)17(25)12-19(26)24(2)14-18-21-8-9-22-18/h4-9,17H,3,10-14H2,1-2H3,(H,21,22)(H,23,27)
• InChIKey: PMBRUQKOQUGWCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.580516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3704208
• LogD (pH = 7.4): 0.02882044
• Log P: 0.08350249
• 摩尔折射率: 105.6863 cm^3
• 极化性: 40.89621 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -0.71
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 6