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

• ChemBase编号: 667363
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: C(=O)(N1CC(=O)N(c2cc(OC)ccc2)CC1)c1ncccc1O
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H17N3O4/c1-24-13-5-2-4-12(10-13)20-9-8-19(11-15(20)22)17(23)16-14(21)6-3-7-18-16/h2-7,10,21H,8-9,11H2,1H3
• InChIKey: JFJZJOMDETYDQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5142703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2288713
• LogD (pH = 7.4): 0.9927236
• Log P: 1.2330059
• 摩尔折射率: 86.3538 cm^3
• 极化性: 32.871567 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.44
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3