1-phenyl-3-(piperidin-4-yl)urea

• ChemBase ID: 263094
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(Nc1ccccc1)NC1CCNCC1
• Canonical SMILES: O=C(Nc1ccccc1)NC1CCNCC1
• InChI: InChI=1S/C12H17N3O/c16-12(14-10-4-2-1-3-5-10)15-11-6-8-13-9-7-11/h1-5,11,13H,6-9H2,(H2,14,15,16)
• InChIKey: SKBLRKMDOMTQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(piperidin-4-yl)urea
• IUPAC Traditional name: 1-phenyl-3-(piperidin-4-yl)urea
• Synonyms: 1-phenyl-3-piperidin-4-ylurea

Database IDs

• MDL Number: MFCD05250446
• PubChem SID: 164319004
• PubChem CID: 1445164

CALCULATED PROPERTIES

• Acid pKa: 13.564552
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.475355
• LogD (pH = 7.4): -1.7909954
• Log P: 0.7448449
• Molar Refractivity: 64.6508 cm^3
• Polarizability: 24.505396 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.713

Product Information

• Purity: 95%