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

• ChemBase编号: 742326
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: C1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O/c21-17-5-3-16(4-6-17)20(7-8-20)19(26)25-12-10-24(11-13-25)18-15(14-22)2-1-9-23-18/h1-6,9H,7-8,10-13H2
• InChIKey: HAHGJYYNFBSTRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9996233
• LogD (pH = 7.4): 3.0004902
• Log P: 3.0005014
• 摩尔折射率: 96.8977 cm^3
• 极化性: 36.149593 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: 2.02
• LOG S: -3.75
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3