4-(2,6-dimethylquinoline-4-carbonyl)-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 856450
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)c1c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCNC(=O)C2CCO)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H21N3O3/c1-11-3-4-15-13(9-11)14(10-12(2)20-15)18(24)21-7-6-19-17(23)16(21)5-8-22/h3-4,9-10,16,22H,5-8H2,1-2H3,(H,19,23)
• InChIKey: FYLFDALHUFLZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylquinoline-4-carbonyl)-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-(2,6-dimethylquinoline-4-carbonyl)-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-[(2,6-dimethyl-4-quinolinyl)carbonyl]-3-(2-hydroxyethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.019101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37385064
• LogD (pH = 7.4): 0.3786289
• Log P: 0.37869027
• 摩尔折射率: 90.2213 cm^3
• 极化性: 35.45293 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.0
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3