(piperidin-3-yl)urea

• ChemBase ID: 262992
• Molecular Formular: C6H13N3O
• Molecular Mass: 143.18692
• Monoisotopic Mass: 143.10586205
• SMILES: C(=O)(NC1CNCCC1)N
• Canonical SMILES: NC(=O)NC1CCCNC1
• InChI: InChI=1S/C6H13N3O/c7-6(10)9-5-2-1-3-8-4-5/h5,8H,1-4H2,(H3,7,9,10)
• InChIKey: WGWMISVGGQSKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805002
• PubChem SID: 164318902
• PubChem CID: 22357499

CALCULATED PROPERTIES

• Acid pKa: 15.521472
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -4.2144613
• LogD (pH = 7.4): -3.1330812
• Log P: -1.0389967
• Molar Refractivity: 37.9749 cm^3
• Polarizability: 14.944566 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.784

Product Information

• Purity: 95%