1-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 747840
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(CC(=O)N2C(CCc3ncccc3)CCCC2)[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CC(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C18H22N4O3/c23-16-9-10-17(24)22(20-16)13-18(25)21-12-4-2-6-15(21)8-7-14-5-1-3-11-19-14/h1,3,5,9-11,15H,2,4,6-8,12-13H2,(H,20,23)
• InChIKey: LOEWTUGFODWOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-2H-pyridazine-3,6-dione
• 别名: 1-{2-oxo-2-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.366486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10483287
• LogD (pH = 7.4): 0.15113991
• Log P: 0.15218802
• 摩尔折射率: 92.4484 cm^3
• 极化性: 35.33033 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.84
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5