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

• ChemBase编号: 330974
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H20N4O2/c1-13-4-3-7-18-16(13)20-8-10-21(11-9-20)17(23)14-5-6-15(22)19(2)12-14/h3-7,12H,8-11H2,1-2H3
• InChIKey: OGZIAAXNSBLGFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21470208
• LogD (pH = 7.4): 0.8293806
• Log P: 0.94444764
• 摩尔折射率: 90.3032 cm^3
• 极化性: 33.078247 Å^3
• 极化表面积: 56.75 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: 0
• Log P: -0.38
• LOG S: -2.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2