4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 428854
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-27-17-8-5-10-23(20(17)26)15-19(25)22-13-12-21(18(24)14-22)11-9-16-6-3-2-4-7-16/h2-8,10H,9,11-15H2,1H3
• InChIKey: AOLIZNCKIABNAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.18749
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18493603
• LogD (pH = 7.4): 0.18493603
• Log P: 0.18493605
• 摩尔折射率: 102.4596 cm^3
• 极化性: 38.511578 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6