3-[(4-fluorophenyl)formamido]-N-{3-[(pyridin-3-yl)amino]propyl}propanamide

• ChemBase ID: 834650
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccc(cc1)F)NCCCNc1cccnc1
• InChI: InChI=1S/C18H21FN4O2/c19-15-6-4-14(5-7-15)18(25)23-12-8-17(24)22-11-2-10-21-16-3-1-9-20-13-16/h1,3-7,9,13,21H,2,8,10-12H2,(H,22,24)(H,23,25)
• InChIKey: HWKWWKBUFFGYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46367
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.12958063
• LogD (pH = 7.4): 0.43239096
• Log P: 0.43877992
• Molar Refractivity: 94.7437 cm^3
• Polarizability: 34.95068 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.31
• LOG S: -3.68
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 9