N-(3-fluorophenyl)-2-(piperazin-1-yl)propanamide

• ChemBase ID: 259005
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: C(=O)(Nc1cc(F)ccc1)C(N1CCNCC1)C
• Canonical SMILES: O=C(C(N1CCNCC1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C13H18FN3O/c1-10(17-7-5-15-6-8-17)13(18)16-12-4-2-3-11(14)9-12/h2-4,9-10,15H,5-8H2,1H3,(H,16,18)
• InChIKey: CRGIBILRUDDOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-2-(piperazin-1-yl)propanamide
• IUPAC Traditional name: N-(3-fluorophenyl)-2-(piperazin-1-yl)propanamide
• Synonyms: N-(3-fluorophenyl)-2-(piperazin-1-yl)propanamide

Database IDs

• MDL Number: MFCD10011294
• PubChem SID: 164314915
• PubChem CID: 22367741

CALCULATED PROPERTIES

• Acid pKa: 12.894766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7432185
• LogD (pH = 7.4): -0.24165872
• Log P: 1.2779925
• Molar Refractivity: 69.8157 cm^3
• Polarizability: 26.40328 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%