2,6-dimethyl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}quinolin-4-ol

• ChemBase编号: 191650
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(c2c(nc1C)ccc(c2)C)O)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1c(C)nc2c(c1O)cc(cc2)C)C
• InChI: InChI=1S/C19H27N3O/c1-13-5-6-18-16(11-13)19(23)17(14(2)20-18)12-22(4)15-7-9-21(3)10-8-15/h5-6,11,15H,7-10,12H2,1-4H3,(H,20,23)
• InChIKey: CUFBDKMQJLTYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 2,6-dimethyl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}quinolin-4-ol

登记号

• PubChem SID: 164247560
• PubChem CID: 696434

理论计算性质

• Acid pKa: 9.084666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.646616
• LogD (pH = 7.4): -0.09316307
• Log P: 1.6448417
• 摩尔折射率: 95.5867 cm^3
• 极化性: 38.18567 Å^3
• 极化表面积: 39.6 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