2-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 556765
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(nc(ccc1O)C)CN(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1nc(C)ccc1O)Cc1ccccc1)C
• InChI: InChI=1S/C18H24N2O2/c1-14(13-21)10-20(11-16-6-4-3-5-7-16)12-17-18(22)9-8-15(2)19-17/h3-9,14,21-22H,10-13H2,1-2H3
• InChIKey: OFQGWXAZEDRJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.499013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3310815
• LogD (pH = 7.4): 1.4028023
• Log P: 1.7158564
• 摩尔折射率: 88.6807 cm^3
• 极化性: 34.591564 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -3.06
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7