4-(hydroxymethyl)-1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-4-ol

• ChemBase编号: 672412
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(nc2c(cc1CO)cccc2)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1nc2ccccc2cc1CO
• InChI: InChI=1S/C16H20N2O3/c19-10-13-9-12-3-1-2-4-14(12)17-15(13)18-7-5-16(21,11-20)6-8-18/h1-4,9,19-21H,5-8,10-11H2
• InChIKey: DHFZOMLPKGQYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.748431
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.36673728
• LogD (pH = 7.4): 0.6134728
• Log P: 0.61777836
• 摩尔折射率: 81.4435 cm^3
• 极化性: 32.087803 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.18
• LOG S: -0.29
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3