2-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 327029
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(nc(ccc1O)C)CN(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1nc(C)ccc1O)Cc1ccccc1C)CO
• InChI: InChI=1S/C19H26N2O2/c1-4-17(13-22)21(11-16-8-6-5-7-14(16)2)12-18-19(23)10-9-15(3)20-18/h5-10,17,22-23H,4,11-13H2,1-3H3
• InChIKey: UECQVXXKWPJILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[(1-hydroxybutan-2-yl)[(2-methylphenyl)methyl]amino]methyl}-6-methylpyridin-3-ol
• 别名: 2-{[[1-(hydroxymethyl)propyl](2-methylbenzyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.537481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48436937
• LogD (pH = 7.4): 2.2240102
• Log P: 2.569662
• 摩尔折射率: 93.3829 cm^3
• 极化性: 36.35747 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: 3.7
• LOG S: -3.65
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7