N-methyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 498434
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(Cc2nc3c(nc2C)cccc3)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C17H22N4O/c1-12-15(20-14-8-4-3-7-13(14)19-12)11-21-10-6-5-9-16(21)17(22)18-2/h3-4,7-8,16H,5-6,9-11H2,1-2H3,(H,18,22)
• InChIKey: UWOCZNDTABEJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-methyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-2-carboxamide
• 别名: N-methyl-1-[(3-methylquinoxalin-2-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.51972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30470452
• LogD (pH = 7.4): 1.3502182
• Log P: 1.4103564
• 摩尔折射率: 84.7532 cm^3
• 极化性: 34.568283 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3