4-benzyl-1-(4-methylbenzoyl)piperidine

• ChemBase ID: 4776
• Molecular Formular: C20H23NO
• Molecular Mass: 293.40272
• Monoisotopic Mass: 293.17796436
• SMILES: c1(ccc(C(=O)N2CCC(CC2)Cc2ccccc2)cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
• InChIKey: DVOLWKZEIDCCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-(4-methylbenzoyl)piperidine
• IUPAC Traditional name: 4-benzyl-1-(4-methylbenzoyl)piperidine
• Synonyms: N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE

Database IDs

• PubChem SID: 99443594; 160968208
• PubChem CID: 1415427

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5004163
• LogD (pH = 7.4): 4.5004177
• Log P: 4.5004177
• Molar Refractivity: 91.3576 cm^3
• Polarizability: 34.794785 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3

ALOGPS 2.1

• Solubility (Water): 3.14e-03 g/l
• Log P: 4.49
• LOG S: -4.97

DETAILS

DrugBank - DB07123

Drug information: experimental