2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

• ChemBase编号: 831348
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCC(CO)(C)C
• InChI: InChI=1S/C20H31N3O4/c1-4-27-16-7-5-15(6-8-16)12-23-10-9-21-19(26)17(23)11-18(25)22-13-20(2,3)14-24/h5-8,17,24H,4,9-14H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: JTBYVCUVPYFPLV-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-hydroxy-2,2-dimethylpropyl)acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-hydroxy-2,2-dimethylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.974932
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2628458
• LogD (pH = 7.4): 0.49513796
• Log P: 0.52218974
• 摩尔折射率: 103.8122 cm^3
• 极化性: 40.63031 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 2.08
• LOG S: -1.08
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7