2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methylpyridin-3-ol

• ChemBase编号: 518863
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: c1(nc(ccc1O)C)CN(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(Cc1nc(C)ccc1O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O/c1-3-10-20(11-14-5-7-15(18)8-6-14)12-16-17(21)9-4-13(2)19-16/h3-9,21H,1,10-12H2,2H3
• InChIKey: MWFGIMIMVRKZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methylpyridin-3-ol
• IUPAC传统名: 2-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-6-methylpyridin-3-ol
• 别名: 2-{[allyl(4-fluorobenzyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.9
• LOG S: -3.61
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.6488283
• LogD (pH = 7.4): 3.0030077
• Log P: 3.0043774
• 摩尔折射率: 82.4857 cm^3
• 极化性: 31.52891 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
• Acid pKa: 8.360846
• 质子受体: 3
• 质子供体: 1