7-hydroxy-6-methyl-4-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 324622
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c12c(C(CC(=O)N1)C1CCNCC1)cc(c(c2)O)C
• Canonical SMILES: O=C1CC(C2CCNCC2)c2c(N1)cc(c(c2)C)O
• InChI: InChI=1S/C15H20N2O2/c1-9-6-12-11(10-2-4-16-5-3-10)7-15(19)17-13(12)8-14(9)18/h6,8,10-11,16,18H,2-5,7H2,1H3,(H,17,19)
• InChIKey: ZLDLUROMEOCQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-4-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methyl-4-(piperidin-4-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methyl-4-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.477552
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6220187
• LogD (pH = 7.4): -1.0636256
• Log P: 0.662935
• 摩尔折射率: 76.1364 cm^3
• 极化性: 28.691017 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.13
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1