3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}piperidin-2-one

• ChemBase编号: 829025
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(nc(cc1O)CNC1C(=O)NCCC1)c(cc(c2)C)C
• Canonical SMILES: O=C1NCCCC1NCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C17H21N3O2/c1-10-6-11(2)16-13(7-10)15(21)8-12(20-16)9-19-14-4-3-5-18-17(14)22/h6-8,14,19H,3-5,9H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: AMXHINHJEGJJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}piperidin-2-one
• IUPAC传统名: 3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}piperidin-2-one
• 别名: 3-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 10.540421
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44316903
• LogD (pH = 7.4): 1.8407325
• Log P: 2.0064692
• 摩尔折射率: 84.8582 cm^3
• 极化性: 34.131165 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 1.23
• LOG S: -2.43
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3