4-phenyl-1-(piperidin-1-yl)-3-[4-(propan-2-yloxy)phenyl]butan-1-one

• ChemBase ID: 191014
• Molecular Formular: C24H31NO2
• Molecular Mass: 365.50844
• Monoisotopic Mass: 365.23547924
• SMILES: C(=O)(N1CCCCC1)CC(c1ccc(OC(C)C)cc1)Cc1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(CC(=O)N1CCCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C24H31NO2/c1-19(2)27-23-13-11-21(12-14-23)22(17-20-9-5-3-6-10-20)18-24(26)25-15-7-4-8-16-25/h3,5-6,9-14,19,22H,4,7-8,15-18H2,1-2H3
• InChIKey: ZPDOTIBMUNDXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(piperidin-1-yl)-3-[4-(propan-2-yloxy)phenyl]butan-1-one
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)-4-phenyl-1-(piperidin-1-yl)butan-1-one

Database IDs

• PubChem SID: 164246924
• PubChem CID: 2956943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0274405
• LogD (pH = 7.4): 5.027442
• Log P: 5.027442
• Molar Refractivity: 110.5994 cm^3
• Polarizability: 43.20414 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds