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

• ChemBase ID: 840755
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-hydroxy-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-hydroxy-N-[3-(pyridin-4-yl)propyl]acetamide
• Synonyms: 2-(4-fluorophenyl)-2-hydroxy-N-(3-pyridin-4-ylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.415568
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5786014
• LogD (pH = 7.4): 1.693554
• Log P: 1.6953017
• Molar Refractivity: 77.4508 cm^3
• Polarizability: 29.722252 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -1.34
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6