2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 579483
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=C)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCC(=C)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)11-20-17(22)10-15-18(23)19-8-9-21(15)12-14-6-4-5-7-16(14)24-3/h4-7,15H,1,8-12H2,2-3H3,(H,19,23)(H,20,22)
• InChIKey: FIHMXQGEJNQLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.163464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.122977786
• LogD (pH = 7.4): 0.7784694
• Log P: 0.79846
• 摩尔折射率: 92.5913 cm^3
• 极化性: 36.0757 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -0.71
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6