2-tert-butyl-6-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenol

• ChemBase编号: 467599
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: c1(c(CN(Cc2c(cncc2)C)C)cccc1C(C)(C)C)O
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C19H26N2O/c1-14-11-20-10-9-15(14)12-21(5)13-16-7-6-8-17(18(16)22)19(2,3)4/h6-11,22H,12-13H2,1-5H3
• InChIKey: KVYPXXHDNRAVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 2-tert-butyl-6-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenol
• 别名: 2-tert-butyl-6-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.542387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1607816
• LogD (pH = 7.4): 2.867273
• Log P: 3.7967453
• 摩尔折射率: 92.7444 cm^3
• 极化性: 35.76064 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -1.71
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5