6-[4-(5-methyl-2-phenylfuran-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 381708
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C22H20N4O2/c1-16-13-19(21(28-16)18-5-3-2-4-6-18)22(27)26-11-9-25(10-12-26)20-8-7-17(14-23)15-24-20/h2-8,13,15H,9-12H2,1H3
• InChIKey: YHVLKRFMDMLVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(5-methyl-2-phenylfuran-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(5-methyl-2-phenylfuran-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-[4-(5-methyl-2-phenyl-3-furoyl)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): 3.148953
• LogD (pH = 7.4): 3.1493871
• Log P: 3.1493926
• 摩尔折射率: 108.0334 cm^3
• 极化性: 41.0525 Å^3
• 极化表面积: 73.37 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: 2.81
• LOG S: -4.58
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 3