2-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}-6-methylphenol

• ChemBase编号: 459209
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(CN(Cc2ccncc2)C(CC)C)c(c(ccc1)C)O
• Canonical SMILES: CCC(N(Cc1cccc(c1O)C)Cc1ccncc1)C
• InChI: InChI=1S/C18H24N2O/c1-4-15(3)20(12-16-8-10-19-11-9-16)13-17-7-5-6-14(2)18(17)21/h5-11,15,21H,4,12-13H2,1-3H3
• InChIKey: YKXBHTVTKBKMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}-6-methylphenol
• IUPAC传统名: 2-methyl-6-{[(pyridin-4-ylmethyl)(sec-butyl)amino]methyl}phenol
• 别名: 2-{[sec-butyl(pyridin-4-ylmethyl)amino]methyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.62937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57923436
• LogD (pH = 7.4): 1.9492177
• Log P: 3.002986
• 摩尔折射率: 87.7699 cm^3
• 极化性: 33.996117 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: 3.35
• LOG S: -1.24
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6