5-methoxy-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4H-pyran-4-one

• ChemBase ID: 779830
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H20N2O5/c1-23-17-12-25-16(9-15(17)21)18(22)20-7-4-14(5-8-20)24-11-13-3-2-6-19-10-13/h2-3,6,9-10,12,14H,4-5,7-8,11H2,1H3
• InChIKey: HTNIDDGPUIVRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyran-4-one
• Synonyms: 5-methoxy-2-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.13305604
• LogD (pH = 7.4): 0.19238003
• Log P: 0.1932054
• Molar Refractivity: 92.5062 cm^3
• Polarizability: 34.83458 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.49
• LOG S: -1.3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 5