3-{4-[(2,6-difluoro-3-methylphenyl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 863467
• 分子式: C17H17F2N5
• 平均质量: 329.3471864
• 单一同位素质量: 329.14520201
• SMILES: c1(c(c(ccc1F)C)F)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C17H17F2N5/c1-12-2-3-14(18)13(16(12)19)11-23-6-8-24(9-7-23)17-15(10-20)21-4-5-22-17/h2-5H,6-9,11H2,1H3
• InChIKey: XAKGRLFMJXUCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2,6-difluoro-3-methylphenyl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[(2,6-difluoro-3-methylphenyl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-[4-(2,6-difluoro-3-methylbenzyl)piperazin-1-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.388259
• LogD (pH = 7.4): 2.8424194
• Log P: 2.8527668
• 摩尔折射率: 87.9726 cm^3
• 极化性: 32.25507 Å^3
• 极化表面积: 56.05 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: 0
• Log P: 2.1
• LOG S: -2.65
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3