(piperidin-3-ylmethyl)urea

• ChemBase ID: 258854
• Molecular Formular: C7H15N3O
• Molecular Mass: 157.2135
• Monoisotopic Mass: 157.12151212
• SMILES: C(=O)(NCC1CNCCC1)N
• Canonical SMILES: NC(=O)NCC1CCCNC1
• InChI: InChI=1S/C7H15N3O/c8-7(11)10-5-6-2-1-3-9-4-6/h6,9H,1-5H2,(H3,8,10,11)
• InChIKey: DBPIXMWADUFFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09810022
• PubChem SID: 164314764
• PubChem CID: 20115193

CALCULATED PROPERTIES

• Acid pKa: 15.714939
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -4.222145
• LogD (pH = 7.4): -3.6774566
• Log P: -0.99424213
• Molar Refractivity: 42.9149 cm^3
• Polarizability: 16.778328 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -1.073

Product Information

• Purity: 95%