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

• ChemBase编号: 683240
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-5-4-6-19-17(12)21-7-9-22(10-8-21)18(24)16-14(3)20-13(2)11-15(16)23/h4-6,11H,7-10H2,1-3H3,(H,20,23)
• InChIKey: HBDOFGLZICDMRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.782874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3748467
• LogD (pH = 7.4): 1.4189118
• Log P: 1.533996
• 摩尔折射率: 96.6909 cm^3
• 极化性: 34.91641 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.92
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2