2-tert-butyl-6-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 326968
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: c1(c(c(C(C)(C)C)ccc1)O)CN(C(c1cnccc1)C)C
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C19H26N2O/c1-14(15-9-7-11-20-12-15)21(5)13-16-8-6-10-17(18(16)22)19(2,3)4/h6-12,14,22H,13H2,1-5H3
• InChIKey: OOXIMPXLSBZPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 2-tert-butyl-6-({methyl[1-(pyridin-3-yl)ethyl]amino}methyl)phenol
• 别名: 2-tert-butyl-6-{[methyl(1-pyridin-3-ylethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.554708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0460684
• LogD (pH = 7.4): 2.7380252
• Log P: 3.6857686
• 摩尔折射率: 92.122 cm^3
• 极化性: 35.839638 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: 3.65
• LOG S: -1.61
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5