6-methoxy-2-methyl-3-(piperidin-1-ylmethyl)quinolin-4-ol

• ChemBase编号: 190662
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c(c2c(nc1C)ccc(c2)OC)O)CN1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)c(O)c(c(n2)C)CN1CCCCC1
• InChI: InChI=1S/C17H22N2O2/c1-12-15(11-19-8-4-3-5-9-19)17(20)14-10-13(21-2)6-7-16(14)18-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)
• InChIKey: ZHIQWIVLBVTWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-methyl-3-(piperidin-1-ylmethyl)quinolin-4-ol
• IUPAC传统名: 6-methoxy-2-methyl-3-(piperidin-1-ylmethyl)quinolin-4-ol

登记号

• PubChem SID: 164246572
• PubChem CID: 608542

理论计算性质

• Acid pKa: 8.735209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7279403
• LogD (pH = 7.4): 0.6955713
• Log P: 1.8979053
• 摩尔折射率: 83.6996 cm^3
• 极化性: 33.691322 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds