2-{[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]methyl}benzonitrile

• ChemBase编号: 654350
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1c(=O)n(ncc1N1CCCCC1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C17H18N4O/c18-11-14-6-2-3-7-15(14)13-21-17(22)10-16(12-19-21)20-8-4-1-5-9-20/h2-3,6-7,10,12H,1,4-5,8-9,13H2
• InChIKey: RWFOWHMOPOKMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]methyl}benzonitrile
• 别名: 2-{[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0332615
• LogD (pH = 7.4): 2.0332618
• Log P: 2.0332618
• 摩尔折射率: 87.028 cm^3
• 极化性: 31.942308 Å^3
• 极化表面积: 59.7 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: 1.57
• LOG S: -2.95
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 3