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

• ChemBase编号: 614696
• 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(nccc2)O)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H17N3O3/c1-12-5-2-3-7-14(12)20-10-9-19(11-15(20)21)17(23)13-6-4-8-18-16(13)22/h2-8H,9-11H2,1H3,(H,18,22)
• InChIKey: UWPUFMKCAKSAKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.009348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.112674
• LogD (pH = 7.4): 2.111654
• Log P: 2.1127057
• 摩尔折射率: 85.6173 cm^3
• 极化性: 32.089237 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: -0.18
• LOG S: -2.63
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2