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

• ChemBase编号: 333280
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=c1cc(Cn2ncc(cc2=O)N2CCCCC2)[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O2/c24-18-10-14(21-17-7-3-2-6-16(17)18)13-23-19(25)11-15(12-20-23)22-8-4-1-5-9-22/h2-3,6-7,10-12H,1,4-5,8-9,13H2,(H,21,24)
• InChIKey: PVAVZPLFFFLBIE-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}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]methyl}-1H-quinolin-4-one
• 别名: 2-{[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]methyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.000305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0763488
• LogD (pH = 7.4): 2.0753279
• Log P: 2.0763624
• 摩尔折射率: 100.814 cm^3
• 极化性: 35.863823 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 3.21
• LOG S: -4.39
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3