5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-4H-pyran-4-one

• ChemBase ID: 593505
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c1c(=O)c(coc1CN1CC(CCc2c(C)cccc2)CCC1)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H27NO3/c1-16-6-3-4-8-18(16)10-9-17-7-5-11-22(13-17)14-19-12-20(23)21(24-2)15-25-19/h3-4,6,8,12,15,17H,5,7,9-11,13-14H2,1-2H3
• InChIKey: KSNASBLXUXOQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)pyran-4-one
• Synonyms: 5-methoxy-2-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}methyl)-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0121174
• LogD (pH = 7.4): 3.6769588
• Log P: 4.0727935
• Molar Refractivity: 102.6955 cm^3
• Polarizability: 38.84472 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.28
• LOG S: -4.34
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6