3-[(4-fluorophenyl)formamido]-N-[2-(pyridin-4-yl)ethyl]propanamide

• ChemBase ID: 686083
• Molecular Formular: C17H18FN3O2
• Molecular Mass: 315.3421232
• Monoisotopic Mass: 315.13830505
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(NCCc1ccncc1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O2/c18-15-3-1-14(2-4-15)17(23)21-12-8-16(22)20-11-7-13-5-9-19-10-6-13/h1-6,9-10H,7-8,11-12H2,(H,20,22)(H,21,23)
• InChIKey: SMLKIDGCQIGICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-[2-(pyridin-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-[2-(pyridin-4-yl)ethyl]propanamide
• Synonyms: 4-fluoro-N-{3-oxo-3-[(2-pyridin-4-ylethyl)amino]propyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0011603
• LogD (pH = 7.4): 1.1157192
• Log P: 1.1174555
• Molar Refractivity: 84.9631 cm^3
• Polarizability: 31.95884 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -1.23
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7