ethyl 4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 678806
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C15H21N3O5/c1-3-23-15(21)17-9-7-16(8-10-17)13(19)11-18-6-4-5-12(22-2)14(18)20/h4-6H,3,7-11H2,1-2H3
• InChIKey: ALDLOSGLVKLDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 16.266043
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7249532
• LogD (pH = 7.4): -0.7249532
• Log P: -0.7249532
• 摩尔折射率: 84.0543 cm^3
• 极化性: 31.545322 Å^3
• 极化表面积: 79.39 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: 0.62
• LOG S: -2.09
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5