3-benzoyl-1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]urea

• ChemBase ID: 128816
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: O=C(c1ccccc1)NC(=O)NC1CCN(Cc2ccc3c(c2)cccc3)CC1
• Canonical SMILES: O=C(NC(=O)c1ccccc1)NC1CCN(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)
• InChIKey: AQFFJGJVFJCQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]urea
• IUPAC Traditional name: 3-benzoyl-1-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]urea
• Synonyms: Panuramine

Database IDs

• CAS Number: 80349-58-2
• PubChem SID: 162223120
• PubChem CID: 72002
• Chemspider ID: 65002
• Unique Ingredient Identifier: 1UWS3T8EAB
• Wikipedia Title: Panuramine

CALCULATED PROPERTIES

• Acid pKa: 10.675648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4258402
• LogD (pH = 7.4): 2.1342006
• Log P: 3.3397138
• Molar Refractivity: 114.7896 cm^3
• Polarizability: 45.184326 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true