ethyl 1-{2-[4-(2-methylpropyl)phenyl]propanoyl}piperidine-4-carboxylate

• ChemBase ID: 86280
• Molecular Formular: C21H31NO3
• Molecular Mass: 345.47574
• Monoisotopic Mass: 345.23039386
• SMILES: N1(C(=O)C(c2ccc(cc2)CC(C)C)C)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C21H31NO3/c1-5-25-21(24)19-10-12-22(13-11-19)20(23)16(4)18-8-6-17(7-9-18)14-15(2)3/h6-9,15-16,19H,5,10-14H2,1-4H3
• InChIKey: MEEFWJPABIASNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{2-[4-(2-methylpropyl)phenyl]propanoyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{2-[4-(2-methylpropyl)phenyl]propanoyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-[2-(4-isobutylphenyl)propanoyl]piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD01571176
• PubChem SID: 162073396
• PubChem CID: 2798339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.05978
• LogD (pH = 7.4): 4.0597806
• Log P: 4.0597806
• Molar Refractivity: 100.2471 cm^3
• Polarizability: 39.114433 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true