6-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2H-chromen-2-one

• ChemBase ID: 513367
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCC(CC1)Oc1cccnc1)cc(=O)o2
• InChI: InChI=1S/C22H24N2O3/c1-2-16-5-6-21-20(12-16)17(13-22(25)27-21)15-24-10-7-18(8-11-24)26-19-4-3-9-23-14-19/h3-6,9,12-14,18H,2,7-8,10-11,15H2,1H3
• InChIKey: IGHFZZSHAWDKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 6-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}chromen-2-one
• Synonyms: 6-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.89184606
• LogD (pH = 7.4): 2.56108
• Log P: 2.9032583
• Molar Refractivity: 104.8016 cm^3
• Polarizability: 40.52251 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.21
• LOG S: -3.59
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0