{2-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 429815
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC(CC1)(CO)Cc1ccccc1)C
• InChI: InChI=1S/C24H28N2O2/c1-18-6-5-9-20-14-21(16-27)23(25-22(18)20)26-12-10-24(17-28,11-13-26)15-19-7-3-2-4-8-19/h2-9,14,27-28H,10-13,15-17H2,1H3
• InChIKey: PCPGHOSVOUSGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol
• 别名: {4-benzyl-1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.542951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0511575
• LogD (pH = 7.4): 4.309918
• Log P: 4.3145075
• 摩尔折射率: 114.2149 cm^3
• 极化性: 44.640907 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.94
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5