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

• ChemBase编号: 553835
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2c(OC)cccc2)CCNC1=O
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N(C(C)C)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)20(3)17(22)11-15-18(23)19-9-10-21(15)12-14-7-5-6-8-16(14)24-4/h5-8,13,15H,9-12H2,1-4H3,(H,19,23)
• InChIKey: QUTZLSNNMKMZAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17667349
• LogD (pH = 7.4): 0.80264217
• Log P: 0.82090795
• 摩尔折射率: 93.2107 cm^3
• 极化性: 36.31881 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6