3-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 563997
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H18N6O2/c1-10-18-15(22-21-10)11-5-4-8-23(9-11)17(25)14-16(24)20-13-7-3-2-6-12(13)19-14/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,20,24)(H,18,21,22)
• InChIKey: BZDJYOFKXPUAAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.070738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.292902
• LogD (pH = 7.4): 1.2842042
• Log P: 1.2931182
• 摩尔折射率: 95.9339 cm^3
• 极化性: 34.04693 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.74
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 2