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

• ChemBase编号: 857096
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCOCC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCC1CCOCC1
• InChI: InChI=1S/C21H31N3O4/c1-2-28-18-5-3-17(4-6-18)15-24-10-9-22-21(26)19(24)13-20(25)23-14-16-7-11-27-12-8-16/h3-6,16,19H,2,7-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: NEGZKMKJMOLUFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18259193
• LogD (pH = 7.4): 0.57539153
• Log P: 0.6024437
• 摩尔折射率: 107.1887 cm^3
• 极化性: 41.816666 Å^3
• 极化表面积: 79.9 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: 1.6
• LOG S: -1.41
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6