5-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline

• ChemBase编号: 647103
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(Cn2nnc(c2)C(C)(C)C)CCC1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C21H26N6O/c1-21(2,3)18-14-27(25-24-18)13-15-6-5-11-26(12-15)20(28)16-7-4-8-17-19(16)23-10-9-22-17/h4,7-10,14-15H,5-6,11-13H2,1-3H3
• InChIKey: NEVYBFVJCHZRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline
• IUPAC传统名: 5-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoxaline
• 别名: 5-({3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8869944
• LogD (pH = 7.4): 2.8870015
• Log P: 2.8870015
• 摩尔折射率: 118.1167 cm^3
• 极化性: 42.02659 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4