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

• ChemBase编号: 469940
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O/c1-12-13(2)23-17-11-15(3-4-16(17)22-12)19(25)24-9-5-14(6-10-24)18-20-7-8-21-18/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H,20,21)
• InChIKey: XZOJUVICKKJMTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36577642
• LogD (pH = 7.4): 1.0888602
• Log P: 1.1341081
• 摩尔折射率: 94.6969 cm^3
• 极化性: 37.30172 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.39
• LOG S: -1.98
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2