2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide

• ChemBase编号: 361176
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O3/c1-4-23-15-8-6-5-7-13(15)12-20-10-9-18-17(22)14(20)11-16(21)19(2)3/h5-8,14H,4,9-12H2,1-3H3,(H,18,22)
• InChIKey: PFWAZEZDUCXDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.166433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2826215
• LogD (pH = 7.4): 0.3836789
• Log P: 0.40433294
• 摩尔折射率: 88.7919 cm^3
• 极化性: 34.479816 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: -0.31
• LOG S: -2.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6