2-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 483861
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c12c(nc(cc1O)CNCCN1C(CO)CCCC1)ccc(c2)C
• Canonical SMILES: OCC1CCCCN1CCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H27N3O2/c1-14-5-6-18-17(10-14)19(24)11-15(21-18)12-20-7-9-22-8-3-2-4-16(22)13-23/h5-6,10-11,16,20,23H,2-4,7-9,12-13H2,1H3,(H,21,24)
• InChIKey: HXXACSBABQJMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-6-methylquinolin-4-ol
• 别名: 2-[({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.407202
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.66170436
• LogD (pH = 7.4): 1.0927373
• Log P: 2.219253
• 摩尔折射率: 95.8508 cm^3
• 极化性: 38.848995 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.04
• LOG S: -3.19
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6