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

• ChemBase ID: 191166
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: C(=O)(CC(c1c(OC)cccc1)c1ccc(OC(C)C)cc1)N1CCCCC1
• Canonical SMILES: COc1ccccc1C(c1ccc(cc1)OC(C)C)CC(=O)N1CCCCC1
• InChI: InChI=1S/C24H31NO3/c1-18(2)28-20-13-11-19(12-14-20)22(21-9-5-6-10-23(21)27-3)17-24(26)25-15-7-4-8-16-25/h5-6,9-14,18,22H,4,7-8,15-17H2,1-3H3
• InChIKey: QSJFUGWSELTKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247076
• PubChem CID: 3463297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4252014
• LogD (pH = 7.4): 4.425202
• Log P: 4.425202
• Molar Refractivity: 112.4616 cm^3
• Polarizability: 43.856495 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds