2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide

• ChemBase编号: 829915
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4/c1-19(2)16(21)10-13-17(22)18-7-8-20(13)11-12-5-6-14(23-3)15(9-12)24-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,18,22)
• InChIKey: SQYSZZACPWNVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.804735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69674015
• LogD (pH = 7.4): -0.125528
• Log P: -0.110146284
• 摩尔折射率: 90.5065 cm^3
• 极化性: 35.17725 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.08
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6