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

• ChemBase编号: 462396
• 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(Cc2ccc(cc2)C)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O4/c1-15-5-7-16(8-6-15)12-21-10-11-22(13-18(21)24)19(25)14-23-9-3-4-17(27-2)20(23)26/h3-9H,10-14H2,1-2H3
• InChIKey: HGGSFGLGAJOOHD-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-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.187462
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40969622
• LogD (pH = 7.4): 0.40969622
• Log P: 0.40969622
• 摩尔折射率: 102.7458 cm^3
• 极化性: 38.4341 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.71
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5