N-{1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidin-4-yl}acetamide

• ChemBase编号: 329486
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(nc(cc1O)CN1CCC(NC(=O)C)CC1)c(cc(c2)C)C
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C19H25N3O2/c1-12-8-13(2)19-17(9-12)18(24)10-16(21-19)11-22-6-4-15(5-7-22)20-14(3)23/h8-10,15H,4-7,11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: UFNBXOYZPROCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidin-4-yl}acetamide
• 别名: N-{1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.539045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44377103
• LogD (pH = 7.4): 1.772609
• Log P: 1.907071
• 摩尔折射率: 94.8887 cm^3
• 极化性: 37.820175 Å^3
• 极化表面积: 65.46 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: 2.12
• LOG S: -3.4
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3