1-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)urea

• ChemBase ID: 268370
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: C(=O)(Nc1cc(F)ccc1)NCC1CNCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)F)NCC1CCCNC1
• InChI: InChI=1S/C13H18FN3O/c14-11-4-1-5-12(7-11)17-13(18)16-9-10-3-2-6-15-8-10/h1,4-5,7,10,15H,2-3,6,8-9H2,(H2,16,17,18)
• InChIKey: NRJBUWGDABYNSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)urea
• IUPAC Traditional name: 1-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)urea
• Synonyms: 1-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)urea

Database IDs

• MDL Number: MFCD12862412
• PubChem SID: 164324280
• PubChem CID: 47003299

CALCULATED PROPERTIES

• Acid pKa: 13.025593
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.838198
• LogD (pH = 7.4): -1.2934946
• Log P: 1.3897043
• Molar Refractivity: 69.5864 cm^3
• Polarizability: 26.022253 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%