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

• ChemBase编号: 859176
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2ccc(cc2)OCC)CCNC1=O
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H31N3O4/c1-3-28-18-6-4-16(5-7-18)15-24-11-10-22-21(26)19(24)14-20(25)23(2)17-8-12-27-13-9-17/h4-7,17,19H,3,8-15H2,1-2H3,(H,22,26)
• InChIKey: ODHXHWQMIBHOFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9831295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3985225
• LogD (pH = 7.4): 0.33995214
• Log P: 0.36551905
• 摩尔折射率: 107.2674 cm^3
• 极化性: 41.816666 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -0.77
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5