1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperazine-2,3-dione

• ChemBase编号: 743816
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: C1(=O)C(=O)N(CCN1Cc1c(c(ccn1)OC)OC)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C14H19N3O4/c1-4-16-7-8-17(14(19)13(16)18)9-10-12(21-3)11(20-2)5-6-15-10/h5-6H,4,7-9H2,1-3H3
• InChIKey: INUPNYCUCIDYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperazine-2,3-dione
• IUPAC传统名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperazine-2,3-dione
• 别名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethylpiperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74246216
• LogD (pH = 7.4): -0.52834946
• Log P: -0.5247195
• 摩尔折射率: 75.3093 cm^3
• 极化性: 29.119953 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.93
• LOG S: -1.85
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5