2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 193869
• Molecular Formular: C22H33NO3
• Molecular Mass: 359.50232
• Monoisotopic Mass: 359.24604392
• SMILES: C1(CC(=O)N2CCCCC2)(c2c(OC)cccc2)CC(OCC1)C(C)C
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)C(C)C)CC(=O)N1CCCCC1
• InChI: InChI=1S/C22H33NO3/c1-17(2)20-15-22(11-14-26-20,18-9-5-6-10-19(18)25-3)16-21(24)23-12-7-4-8-13-23/h5-6,9-10,17,20H,4,7-8,11-16H2,1-3H3
• InChIKey: SPYHQHVRPFCZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]-1-(piperidin-1-yl)ethanone

Database IDs

• PubChem SID: 164249779
• PubChem CID: 2965350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4572792
• LogD (pH = 7.4): 3.457287
• Log P: 3.4572873
• Molar Refractivity: 104.1748 cm^3
• Polarizability: 40.909996 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds