2-methyl-3-[(3-methylpiperidin-1-yl)methyl]quinolin-4-ol

• ChemBase编号: 192534
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c(c2c(nc1C)cccc2)O)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C17H22N2O/c1-12-6-5-9-19(10-12)11-15-13(2)18-16-8-4-3-7-14(16)17(15)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,20)
• InChIKey: ULYRNJXBIWKSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(3-methylpiperidin-1-yl)methyl]quinolin-4-ol
• IUPAC传统名: 2-methyl-3-[(3-methylpiperidin-1-yl)methyl]quinolin-4-ol

登记号

• PubChem SID: 164248444
• PubChem CID: 2913961

理论计算性质

• Acid pKa: 8.868732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28107262
• LogD (pH = 7.4): 0.9564367
• Log P: 2.2934358
• 摩尔折射率: 81.708 cm^3
• 极化性: 33.055984 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds