1-(2-methylphenyl)-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 562478
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C(=O)CN(C(=O)c2c[nH]c(=O)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H17N3O3/c1-12-4-2-3-5-14(12)20-9-8-19(11-16(20)22)17(23)13-6-7-15(21)18-10-13/h2-7,10H,8-9,11H2,1H3,(H,18,21)
• InChIKey: GHYUEIOSMKUPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.586927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21056943
• LogD (pH = 7.4): 0.2103229
• Log P: 0.21057302
• 摩尔折射率: 86.2101 cm^3
• 极化性: 32.201942 Å^3
• 极化表面积: 69.72 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: -0.25
• LOG S: -2.57
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2