1-(4-fluorophenyl)-3-(piperidin-4-yl)urea hydrochloride

• ChemBase ID: 257912
• Molecular Formular: C12H17ClFN3O
• Molecular Mass: 273.7342832
• Monoisotopic Mass: 273.10441808
• SMILES: C(=O)(Nc1ccc(F)cc1)NC1CCNCC1.Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)F)NC1CCNCC1.Cl
• InChI: InChI=1S/C12H16FN3O.ClH/c13-9-1-3-10(4-2-9)15-12(17)16-11-5-7-14-8-6-11;/h1-4,11,14H,5-8H2,(H2,15,16,17);1H
• InChIKey: QBZXNSYYMDYIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(piperidin-4-yl)urea hydrochloride
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(piperidin-4-yl)urea hydrochloride
• Synonyms: N-(4-fluorophenyl)-N'-piperidin-4-ylurea hydrochloride

Database IDs

• MDL Number: MFCD11505565
• PubChem SID: 164313822
• PubChem CID: 42941970

CALCULATED PROPERTIES

• Acid pKa: 13.864432
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.332653
• LogD (pH = 7.4): -1.6482952
• Log P: 0.88754684
• Molar Refractivity: 64.8672 cm^3
• Polarizability: 24.188223 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%