3-(3-hydroxyquinoxalin-2-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 739622
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N1CCN(c2nccnc2)CC1)O
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H20N6O2/c26-18(25-11-9-24(10-12-25)17-13-20-7-8-21-17)6-5-16-19(27)23-15-4-2-1-3-14(15)22-16/h1-4,7-8,13H,5-6,9-12H2,(H,23,27)
• InChIKey: LTFAREMNVHXLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[4-(2-pyrazinyl)-1-piperazinyl]propyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.083843
• LogD (pH = 7.4): 1.0838656
• Log P: 1.0839654
• 摩尔折射率: 99.3935 cm^3
• 极化性: 38.974304 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.99
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4