2-{4-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 451842
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(c2c(C#N)cccn2)CC1)c1c(F)cccc1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C22H23FN4O/c1-21(2)15-22(21,17-7-3-4-8-18(17)23)20(28)27-12-10-26(11-13-27)19-16(14-24)6-5-9-25-19/h3-9H,10-13,15H2,1-2H3
• InChIKey: SHQYXIFOWLZCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-(4-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}piperazin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5866895
• LogD (pH = 7.4): 3.5875564
• Log P: 3.5875676
• 摩尔折射率: 105.9214 cm^3
• 极化性: 39.82302 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.84
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3