5-acetyl-6-methyl-3-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 452540
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H25N3O3/c1-14-6-4-5-7-17(14)13-23-8-10-24(11-9-23)21(27)19-12-18(16(3)25)15(2)22-20(19)26/h4-7,12H,8-11,13H2,1-3H3,(H,22,26)
• InChIKey: GSLRNOMUZUKOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.189042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13133217
• LogD (pH = 7.4): 1.2266612
• Log P: 1.2962807
• 摩尔折射率: 106.8085 cm^3
• 极化性: 39.949352 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.54
• LOG S: -2.34
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4