3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 463334
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H21N3O3/c1-19-14-8-3-2-7-13(14)18-15(16(19)22)17(23)20-10-5-4-6-12(20)9-11-21/h2-3,7-8,12,21H,4-6,9-11H2,1H3
• InChIKey: VDUNSTOPHIXQOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97301584
• LogD (pH = 7.4): 0.9730159
• Log P: 0.9730159
• 摩尔折射率: 88.4509 cm^3
• 极化性: 32.880558 Å^3
• 极化表面积: 73.21 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: 1
• Log P: -0.04
• LOG S: -2.78
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3