2-{4-[2-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 762059
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H18N6O/c21-14-15-4-3-7-24-19(15)25-10-12-26(13-11-25)20(27)17-6-2-1-5-16(17)18-22-8-9-23-18/h1-9H,10-13H2,(H,22,23)
• InChIKey: GPYVSJYCYHYXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[2-(1H-imidazol-2-yl)benzoyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.354418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5821803
• LogD (pH = 7.4): 2.1297104
• Log P: 2.1486595
• 摩尔折射率: 113.413 cm^3
• 极化性: 38.549538 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.23
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3