2-[4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 400898
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C17H17N5O2/c1-20-12-14(4-5-15(20)23)17(24)22-9-7-21(8-10-22)16-13(11-18)3-2-6-19-16/h2-6,12H,7-10H2,1H3
• InChIKey: FTUQPMGXZMAUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(1-methyl-6-oxopyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2862435
• LogD (pH = 7.4): 0.28711137
• Log P: 0.28712243
• 摩尔折射率: 90.9836 cm^3
• 极化性: 33.164158 Å^3
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.4
• 极化表面积: 82.23 Å^2
• 可自由旋转的化学键: 2