2-fluoro-6-hydroxy-N-[1-(pyridin-4-yl)propyl]benzamide

• ChemBase编号: 598540
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: C(=O)(c1c(F)cccc1O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1c(O)cccc1F
• InChI: InChI=1S/C15H15FN2O2/c1-2-12(10-6-8-17-9-7-10)18-15(20)14-11(16)4-3-5-13(14)19/h3-9,12,19H,2H2,1H3,(H,18,20)
• InChIKey: KTFDLBZDCZXBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-hydroxy-N-[1-(pyridin-4-yl)propyl]benzamide
• IUPAC传统名: 2-fluoro-6-hydroxy-N-[1-(pyridin-4-yl)propyl]benzamide
• 别名: 2-fluoro-6-hydroxy-N-(1-pyridin-4-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.4128428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8691401
• LogD (pH = 7.4): 2.6887538
• Log P: 2.9825969
• 摩尔折射率: 73.6289 cm^3
• 极化性: 27.668823 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -1.63
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4