3-{[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]oxy}pyridine

• ChemBase ID: 673897
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: O1c2c(CC(N3CCC(CC3)Oc3cnccc3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H24N2O3/c1-23-19-6-2-4-15-12-16(14-24-20(15)19)22-10-7-17(8-11-22)25-18-5-3-9-21-13-18/h2-6,9,13,16-17H,7-8,10-12,14H2,1H3
• InChIKey: CWZISJQTDJSJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]oxy}pyridine
• IUPAC Traditional name: 3-{[1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)piperidin-4-yl]oxy}pyridine
• Synonyms: 3-{[1-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-4-piperidinyl]oxy}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.059920877
• LogD (pH = 7.4): 1.699186
• Log P: 2.2107422
• Molar Refractivity: 95.8106 cm^3
• Polarizability: 37.620064 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -2.56
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 3