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

• ChemBase编号: 478812
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H17N5O3/c23-15-16(24)21-13-8-10(3-4-12(13)20-15)17(25)22-7-1-2-11(9-22)14-18-5-6-19-14/h3-6,8,11H,1-2,7,9H2,(H,18,19)(H,20,23)(H,21,24)
• InChIKey: IFSHXAPNRMBQTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.029274
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.39622837
• LogD (pH = 7.4): 0.3161103
• Log P: 0.35980317
• 摩尔折射率: 92.8447 cm^3
• 极化性: 33.468884 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: -1.28
• LOG S: -1.89
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 2