6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 484544
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CCC(CC1)Oc1cnccc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H18N4O4/c24-17-18(25)22-16-10-12(3-4-15(16)21-17)19(26)23-8-5-13(6-9-23)27-14-2-1-7-20-11-14/h1-4,7,10-11,13H,5-6,8-9H2,(H,21,24)(H,22,25)
• InChIKey: VZONBZIPZYKGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.029825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2958842
• LogD (pH = 7.4): 0.36222342
• Log P: 0.36413762
• 摩尔折射率: 99.6343 cm^3
• 极化性: 36.426056 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.1
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 3