[(1-benzylpiperidin-2-yl)methyl]urea

• ChemBase ID: 264792
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(Cc2ccccc2)C(CNC(=O)N)CCCC1
• Canonical SMILES: NC(=O)NCC1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C14H21N3O/c15-14(18)16-10-13-8-4-5-9-17(13)11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H3,15,16,18)
• InChIKey: YSRDPYAWPHYLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-benzylpiperidin-2-yl)methyl]urea
• IUPAC Traditional name: (1-benzylpiperidin-2-yl)methylurea
• Synonyms: [(1-benzylpiperidin-2-yl)methyl]urea

Database IDs

• MDL Number: MFCD14705636
• PubChem SID: 164320702
• PubChem CID: 47002286

CALCULATED PROPERTIES

• Acid pKa: 15.606887
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4130744
• LogD (pH = 7.4): 0.32609224
• Log P: 1.513093
• Molar Refractivity: 72.4832 cm^3
• Polarizability: 28.20058 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.118

Product Information

• Purity: 95%