1-ethyl-4-[(4-methoxypyridin-2-yl)methyl]piperazine-2,3-dione

• ChemBase编号: 779484
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: C1(=O)C(=O)N(CCN1Cc1nccc(c1)OC)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)Cc1nccc(c1)OC
• InChI: InChI=1S/C13H17N3O3/c1-3-15-6-7-16(13(18)12(15)17)9-10-8-11(19-2)4-5-14-10/h4-5,8H,3,6-7,9H2,1-2H3
• InChIKey: RDUCSXNEONNPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67507
• LogD (pH = 7.4): -0.3728732
• Log P: -0.3670482
• 摩尔折射率: 68.8461 cm^3
• 极化性: 26.569784 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.18
• LOG S: -1.42
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4