2-{2-oxo-4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 434943
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: N1(C(=O)CN(C(=O)CCc2cnccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H18N4O2/c20-12-16-5-1-2-6-17(16)23-11-10-22(14-19(23)25)18(24)8-7-15-4-3-9-21-13-15/h1-6,9,13H,7-8,10-11,14H2
• InChIKey: RHGCYHXWYATNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{2-oxo-4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}benzonitrile
• 别名: 2-{2-oxo-4-[3-(3-pyridinyl)propanoyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.270758
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8473107
• LogD (pH = 7.4): 0.9379002
• Log P: 0.9392224
• 摩尔折射率: 92.6557 cm^3
• 极化性: 35.425575 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4