4-(3-hydroxypyridine-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 684063
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccc(cc1)C)c1ncccc1O
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H17N3O3/c1-12-4-6-13(7-5-12)20-10-9-19(11-15(20)22)17(23)16-14(21)3-2-8-18-16/h2-8,21H,9-11H2,1H3
• InChIKey: CTOLWKGBKOOTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxypyridine-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-hydroxypyridine-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(3-hydroxy-2-pyridinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.5142703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.899964
• LogD (pH = 7.4): 1.6638162
• Log P: 1.9040985
• 摩尔折射率: 84.9318 cm^3
• 极化性: 32.090378 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.66
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2