6-[3-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 680692
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CC(c2nnc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C16H16N6O3/c23-14-15(24)20-12-6-9(3-4-11(12)19-14)16(25)22-5-1-2-10(7-22)13-17-8-18-21-13/h3-4,6,8,10H,1-2,5,7H2,(H,19,23)(H,20,24)(H,17,18,21)
• InChIKey: BPLXUDGNKRRWDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.636492
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6008911
• LogD (pH = 7.4): -0.6029641
• Log P: -0.60064846
• 摩尔折射率: 93.0609 cm^3
• 极化性: 32.635513 Å^3
• 极化表面积: 120.08 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: 5
• 质子供体: 3
• Log P: -1.64
• LOG S: -1.59
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 2