1-benzoyl-4-(piperidin-4-yl)piperidine

• ChemBase ID: 34141
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: N1(C(=O)c2ccccc2)CCC(C2CCNCC2)CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)C1CCNCC1
• InChI: InChI=1S/C17H24N2O/c20-17(16-4-2-1-3-5-16)19-12-8-15(9-13-19)14-6-10-18-11-7-14/h1-5,14-15,18H,6-13H2
• InChIKey: HAKNHQBERYQVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-4-(piperidin-4-yl)piperidine
• IUPAC Traditional name: 1-benzoyl-4-(piperidin-4-yl)piperidine
• Synonyms: 1-Benzoyl-4,4'-bipiperidine

Database IDs

• CAS Number: 878440-79-0
• MDL Number: MFCD06618479
• PubChem SID: 160997448
• PubChem CID: 3165128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2313026
• LogD (pH = 7.4): -0.77445215
• Log P: 2.000267
• Molar Refractivity: 82.0002 cm^3
• Polarizability: 31.6518 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false