1-(4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 653234
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C16H18N4O3/c1-19-12-7-3-2-6-11(12)18-13(15(19)22)16(23)20-8-4-5-10(9-20)14(17)21/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,17,21)
• InChIKey: PBTZTDMXMHVOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(4-methyl-3-oxoquinoxaline-2-carbonyl)piperidine-3-carboxamide
• 别名: 1-[(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11510039
• LogD (pH = 7.4): 0.115100496
• Log P: 0.115100496
• 摩尔折射率: 85.5311 cm^3
• 极化性: 31.656446 Å^3
• 极化表面积: 96.07 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: -1.27
• LOG S: -1.72
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 2