N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 419301
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: N(C(=O)CCc1ccncc1)C(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)CCc1ccncc1
• InChI: InChI=1S/C16H17FN2O2/c17-14-4-2-13(3-5-14)15(11-20)19-16(21)6-1-12-7-9-18-10-8-12/h2-5,7-10,15,20H,1,6,11H2,(H,19,21)
• InChIKey: ZFIQFWZDWDDWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.82
• LOG S: -0.7
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 77.3201 cm^3
• Polarizability: 29.724785 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.514183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3748982
• LogD (pH = 7.4): 1.48972
• Log P: 1.4914639