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

• ChemBase编号: 336618
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCCC(C1)(CO)Cc1ccccc1)C
• InChI: InChI=1S/C24H28N2O2/c1-18-7-5-10-20-13-21(15-27)23(25-22(18)20)26-12-6-11-24(16-26,17-28)14-19-8-3-2-4-9-19/h2-5,7-10,13,27-28H,6,11-12,14-17H2,1H3
• InChIKey: VGKLTFFEPIMGDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5325775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2097654
• LogD (pH = 7.4): 4.4658885
• Log P: 4.4704146
• 摩尔折射率: 114.0609 cm^3
• 极化性: 44.640823 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: 2.31
• LOG S: -3.92
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5