2-[4-(2-hydroxypyridine-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 557943
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: N1(C(=O)CN(C(=O)c2c(nccc2)O)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H14N4O3/c18-10-12-4-1-2-6-14(12)21-9-8-20(11-15(21)22)17(24)13-5-3-7-19-16(13)23/h1-7H,8-9,11H2,(H,19,23)
• InChIKey: XGPNRTACKBTUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-hydroxypyridine-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2-hydroxypyridine-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-{4-[(2-hydroxy-3-pyridinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 10.009346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4553488
• LogD (pH = 7.4): 1.4543289
• Log P: 1.4553806
• 摩尔折射率: 86.2977 cm^3
• 极化性: 32.17958 Å^3
• 极化表面积: 97.53 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: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.27
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 2