2-(4-fluorophenyl)-2-hydroxy-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 840755
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: C(=O)(C(c1ccc(cc1)F)O)NCCCc1ccncc1
• Canonical SMILES: O=C(C(c1ccc(cc1)F)O)NCCCc1ccncc1
• InChI: InChI=1S/C16H17FN2O2/c17-14-5-3-13(4-6-14)15(20)16(21)19-9-1-2-12-7-10-18-11-8-12/h3-8,10-11,15,20H,1-2,9H2,(H,19,21)
• InChIKey: VBZURFGPQVQCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-N-[3-(pyridin-4-yl)propyl]acetamide
• 别名: 2-(4-fluorophenyl)-2-hydroxy-N-(3-pyridin-4-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.415568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5786014
• LogD (pH = 7.4): 1.693554
• Log P: 1.6953017
• 摩尔折射率: 77.4508 cm^3
• 极化性: 29.722252 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 1.57
• LOG S: -1.34
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6