1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-3-ol

• ChemBase编号: 512908
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1CC(O)CCC1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c2c1cc(CN1CCCC(C1)O)c(n2)c1cccc(c1)C)OC
• InChI: InChI=1S/C24H28N2O3/c1-16-6-4-7-17(12-16)23-18(14-26-11-5-8-19(27)15-26)13-20-21(28-2)9-10-22(29-3)24(20)25-23/h4,6-7,9-10,12-13,19,27H,5,8,11,14-15H2,1-3H3
• InChIKey: DRWLUANKPCKQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-3-ol
• IUPAC传统名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-3-ol
• 别名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-piperidinol

理论计算性质

JChem

• LogD (pH = 5.5): 1.0361285
• LogD (pH = 7.4): 2.7338462
• Log P: 4.078914
• 摩尔折射率: 114.7573 cm^3
• 极化性: 47.23435 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.885856
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 3.7
• LOG S: -4.21
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1