5-methoxy-2-[4-(2-phenylethyl)piperidine-1-carbonyl]-4H-pyran-4-one

• ChemBase ID: 490406
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H23NO4/c1-24-19-14-25-18(13-17(19)22)20(23)21-11-9-16(10-12-21)8-7-15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3
• InChIKey: WDRCZZQASGEBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[4-(2-phenylethyl)piperidine-1-carbonyl]-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-[4-(2-phenylethyl)piperidine-1-carbonyl]pyran-4-one
• Synonyms: 5-methoxy-2-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-4H-pyran-4-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.19
• LOG S: -3.56
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 97.5626 cm^3
• Polarizability: 36.76298 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8855448
• LogD (pH = 7.4): 2.8855453
• Log P: 2.8855453