2-[(4-methoxypiperidin-1-yl)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 651946
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c12c(nc(cc1O)CN1CCC(CC1)OC)ccc(c2)C
• Canonical SMILES: COC1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H22N2O2/c1-12-3-4-16-15(9-12)17(20)10-13(18-16)11-19-7-5-14(21-2)6-8-19/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,18,20)
• InChIKey: WMTVFEWQSFXSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxypiperidin-1-yl)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[(4-methoxypiperidin-1-yl)methyl]-6-methylquinolin-4-ol
• 别名: 2-[(4-methoxypiperidin-1-yl)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.25548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48607767
• LogD (pH = 7.4): 2.0452292
• Log P: 2.3248112
• 摩尔折射率: 83.4974 cm^3
• 极化性: 33.710213 Å^3
• 极化表面积: 45.59 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: 2.63
• LOG S: -2.53
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3