N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide

• ChemBase ID: 130179
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: c1ccccc1C(C(=O)NC(C)(C)C)CN1CCN(CC1)c1ccccc1OC
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC(C(=O)NC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)
• InChIKey: UMTDAKAAYOXIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
• IUPAC Traditional name: N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide
• Synonyms: WAY-100,135

Database IDs

• CAS Number: 133025-23-7
• PubChem SID: 162224463
• PubChem CID: 115111
• CHEMBL: 38288
• IUPHAR ligand ID: 79
• Wikipedia Title: WAY-100,135

CALCULATED PROPERTIES

• Acid pKa: 15.477371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.06703
• LogD (pH = 7.4): 2.8393636
• Log P: 3.6332173
• Molar Refractivity: 118.9779 cm^3
• Polarizability: 45.85672 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true