3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 327472
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H21N5O2/c1-13-11-15(12-14(2)21-13)24-7-9-25(10-8-24)20(27)18-19(26)23-17-6-4-3-5-16(17)22-18/h3-6,11-12H,7-10H2,1-2H3,(H,23,26)
• InChIKey: VSRJPFOENGCKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1H-quinoxalin-2-one
• 别名: 3-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]carbonyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.0071745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29913825
• LogD (pH = 7.4): 8.985895E-5
• Log P: 1.4951959
• 摩尔折射率: 105.9398 cm^3
• 极化性: 38.245647 Å^3
• 极化表面积: 77.9 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: 1.01
• LOG S: -2.71
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2