N-(2,3-dimethylquinoxalin-6-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 355070
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H23N5O/c1-14-15(2)24-19-12-17(8-9-18(19)23-14)25-21(27)26-11-4-3-7-20(26)16-6-5-10-22-13-16/h5-6,8-10,12-13,20H,3-4,7,11H2,1-2H3,(H,25,27)
• InChIKey: JVSLXYFMLFAQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylquinoxalin-6-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dimethylquinoxalin-6-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2614865
• LogD (pH = 7.4): 2.3293133
• Log P: 2.3302696
• 摩尔折射率: 104.2344 cm^3
• 极化性: 40.931908 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.073347

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.06
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2