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

• ChemBase编号: 434773
• 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(Cc2c(OCC)cccc2)CCNC1=O
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H31N3O4/c1-3-28-19-7-5-4-6-16(19)15-24-11-10-22-21(26)18(24)14-20(25)23(2)17-8-12-27-13-9-17/h4-7,17-18H,3,8-15H2,1-2H3,(H,22,26)
• InChIKey: XMQPYEMJSKVCCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.152911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2376652
• LogD (pH = 7.4): 0.34934676
• Log P: 0.36551905
• 摩尔折射率: 107.2674 cm^3
• 极化性: 41.816906 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: -0.12
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5