3-(1-benzylpiperidin-4-yl)-1-phenylurea

• ChemBase ID: 253201
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C(=O)(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O/c23-19(20-17-9-5-2-6-10-17)21-18-11-13-22(14-12-18)15-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H2,20,21,23)
• InChIKey: FBRUCPZAISLOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzylpiperidin-4-yl)-1-phenylurea
• IUPAC Traditional name: 3-(1-benzylpiperidin-4-yl)-1-phenylurea
• Synonyms: N-(1-benzylpiperidin-4-yl)-N'-phenylurea

Database IDs

• MDL Number: MFCD00249080
• PubChem SID: 164309111
• PubChem CID: 4064342

CALCULATED PROPERTIES

• Acid pKa: 13.564427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.09910186
• LogD (pH = 7.4): 1.6328319
• Log P: 2.852366
• Molar Refractivity: 94.5581 cm^3
• Polarizability: 35.958965 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%