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

• ChemBase ID: 693591
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H24N2O3/c24-21(18-12-17-5-1-2-6-20(17)26-15-18)23-10-7-19(8-11-23)25-14-16-4-3-9-22-13-16/h1-6,9,13,18-19H,7-8,10-12,14-15H2
• InChIKey: VCZQDVFPNJBYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7269307
• LogD (pH = 7.4): 1.7862546
• Log P: 1.78708
• Molar Refractivity: 99.0645 cm^3
• Polarizability: 38.55165 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -2.56
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4