3-(3-hydroxyquinoxalin-2-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 480539
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(C(c2nccs2)CCCC1)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H20N4O2S/c24-17(23-11-4-3-7-16(23)19-20-10-12-26-19)9-8-15-18(25)22-14-6-2-1-5-13(14)21-15/h1-2,5-6,10,12,16H,3-4,7-9,11H2,(H,22,25)
• InChIKey: MVMVBMFRWYKZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[2-(1,3-thiazol-2-yl)-1-piperidinyl]propyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.705188
• LogD (pH = 7.4): 2.7052672
• Log P: 2.7053678
• 摩尔折射率: 97.8805 cm^3
• 极化性: 39.243347 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4