2-methyl-6-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenol

• ChemBase编号: 519978
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(c(c(ccc1)C)O)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cccc(c1O)C)Cc1ccccn1)C
• InChI: InChI=1S/C18H24N2O/c1-14(2)11-20(13-17-9-4-5-10-19-17)12-16-8-6-7-15(3)18(16)21/h4-10,14,21H,11-13H2,1-3H3
• InChIKey: WNIYHVQRDXMURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 2-methyl-6-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}phenol
• 别名: 2-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 9.314799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0686294
• LogD (pH = 7.4): 2.7973845
• Log P: 3.5234022
• 摩尔折射率: 87.3005 cm^3
• 极化性: 33.997253 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -1.32
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6