2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-4-phenylphenol

• ChemBase编号: 497753
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: c1(cc(ccc1O)c1ccccc1)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cc(ccc1O)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H22N2O/c1-2-23(15-17-10-12-22-13-11-17)16-20-14-19(8-9-21(20)24)18-6-4-3-5-7-18/h3-14,24H,2,15-16H2,1H3
• InChIKey: YPWRFEGZLXQYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-4-phenylphenol
• IUPAC传统名: 2-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-4-phenylphenol
• 别名: 3-{[ethyl(4-pyridinylmethyl)amino]methyl}-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.136542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0222762
• LogD (pH = 7.4): 2.6372375
• Log P: 3.2537222
• 摩尔折射率: 98.9221 cm^3
• 极化性: 39.583244 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: 3.6
• LOG S: -3.36
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5