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

• ChemBase ID: 771153
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H26N2O4/c1-26-20-6-2-5-17-12-18(15-28-21(17)20)22(25)24-10-7-19(8-11-24)27-14-16-4-3-9-23-13-16/h2-6,9,13,18-19H,7-8,10-12,14-15H2,1H3
• InChIKey: TYMFSDLPAIHBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5692595
• LogD (pH = 7.4): 1.6285833
• Log P: 1.6294087
• Molar Refractivity: 105.5277 cm^3
• Polarizability: 41.07714 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.63
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5