4-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 440694
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCC(CC1)(O)CO)c1cc(ccc1)C
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C24H28N2O2/c1-17-4-3-5-20(12-17)23-21(14-19-7-6-18(2)13-22(19)25-23)15-26-10-8-24(28,16-27)9-11-26/h3-7,12-14,27-28H,8-11,15-16H2,1-2H3
• InChIKey: HBHPSFCOEMZTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.807699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5871321
• LogD (pH = 7.4): 2.2576447
• Log P: 3.683942
• 摩尔折射率: 113.2748 cm^3
• 极化性: 46.46125 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.41
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4