1-phenyl-3-(piperidin-2-ylmethyl)urea hydrochloride

• ChemBase ID: 255061
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: C(=O)(Nc1ccccc1)NCC1NCCCC1.Cl
• Canonical SMILES: O=C(Nc1ccccc1)NCC1CCCCN1.Cl
• InChI: InChI=1S/C13H19N3O.ClH/c17-13(16-11-6-2-1-3-7-11)15-10-12-8-4-5-9-14-12;/h1-3,6-7,12,14H,4-5,8-10H2,(H2,15,16,17);1H
• InChIKey: DDDTXJDAVZEIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(piperidin-2-ylmethyl)urea hydrochloride
• IUPAC Traditional name: 1-phenyl-3-(piperidin-2-ylmethyl)urea hydrochloride
• Synonyms: N-phenyl-N'-(piperidin-2-ylmethyl)urea hydrochloride

Database IDs

• MDL Number: MFCD09971404
• PubChem SID: 164310971
• PubChem CID: 43810533

CALCULATED PROPERTIES

• Acid pKa: 13.580281
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.5406495
• LogD (pH = 7.4): -0.53192925
• Log P: 1.6468165
• Molar Refractivity: 69.031 cm^3
• Polarizability: 26.347837 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.1

Product Information

• Purity: 95%