2-(4-benzylpiperidine-1-carbonyl)-5-methoxy-4H-pyran-4-one

• ChemBase ID: 224079
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H21NO4/c1-23-18-13-24-17(12-16(18)21)19(22)20-9-7-15(8-10-20)11-14-5-3-2-4-6-14/h2-6,12-13,15H,7-11H2,1H3
• InChIKey: GRWPNWKLCLZLPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperidine-1-carbonyl)-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-(4-benzylpiperidine-1-carbonyl)-5-methoxypyran-4-one

Database IDs

• PubChem SID: 164279989
• PubChem CID: 49652715

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4409742
• LogD (pH = 7.4): 2.4409764
• Log P: 2.4409764
• Molar Refractivity: 92.9616 cm^3
• Polarizability: 34.923843 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds