4-[4-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 512880
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: N1(C(=O)c2ncccc2O)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ncccc1O
• InChI: InChI=1S/C18H16N4O3/c1-12-10-22(14-6-4-13(9-19)5-7-14)16(24)11-21(12)18(25)17-15(23)3-2-8-20-17/h2-8,12,23H,10-11H2,1H3
• InChIKey: NVZMSBKQQNMMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(3-hydroxypyridine-2-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-{4-[(3-hydroxy-2-pyridinyl)carbonyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 7.511382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6591874
• LogD (pH = 7.4): 1.4218606
• Log P: 1.6633483
• 摩尔折射率: 90.031 cm^3
• 极化性: 34.012535 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: 1.31
• LOG S: -3.04
• 极化表面积: 97.53 Å^2
• 可自由旋转的化学键: 2