1-(4-methylphenyl)-3-(piperidin-3-ylmethyl)urea

• ChemBase ID: 268334
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(Nc1ccc(cc1)C)NCC1CNCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCC1CCCNC1
• InChI: InChI=1S/C14H21N3O/c1-11-4-6-13(7-5-11)17-14(18)16-10-12-3-2-8-15-9-12/h4-7,12,15H,2-3,8-10H2,1H3,(H2,16,17,18)
• InChIKey: VXBTULRBWHCYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-3-(piperidin-3-ylmethyl)urea
• IUPAC Traditional name: 1-(4-methylphenyl)-3-(piperidin-3-ylmethyl)urea
• Synonyms: 1-(4-methylphenyl)-3-(piperidin-3-ylmethyl)urea

Database IDs

• MDL Number: MFCD11979622
• PubChem SID: 164324244
• PubChem CID: 43381825

CALCULATED PROPERTIES

• Acid pKa: 13.972995
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.4674792
• LogD (pH = 7.4): -0.9227901
• Log P: 1.7604238
• Molar Refractivity: 74.4112 cm^3
• Polarizability: 28.112452 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.831

Product Information

• Purity: 95%