5-acetyl-6-methyl-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 728204
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H22N4O3/c1-12-5-4-6-20-17(12)22-7-9-23(10-8-22)19(26)16-11-15(14(3)24)13(2)21-18(16)25/h4-6,11H,7-10H2,1-3H3,(H,21,25)
• InChIKey: IJOLRKUZHGPAMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.189143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3194439
• LogD (pH = 7.4): 0.72402084
• Log P: 0.8397129
• 摩尔折射率: 100.851 cm^3
• 极化性: 36.849823 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.58
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3