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

• ChemBase编号: 411874
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(nc2c(cc1CO)cccc2)N1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCCC(C1)(CO)Cc1ccccc1C
• InChI: InChI=1S/C24H28N2O2/c1-18-7-2-3-9-20(18)14-24(17-28)11-6-12-26(16-24)23-21(15-27)13-19-8-4-5-10-22(19)25-23/h2-5,7-10,13,27-28H,6,11-12,14-17H2,1H3
• InChIKey: BXGZLBPFEKFUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]quinolin-3-yl}methanol
• IUPAC传统名: {2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]quinolin-3-yl}methanol
• 别名: {2-[3-(hydroxymethyl)-3-(2-methylbenzyl)piperidin-1-yl]quinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.507444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.2212653
• LogD (pH = 7.4): 4.466152
• Log P: 4.4704146
• 摩尔折射率: 114.0609 cm^3
• 极化性: 44.64044 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