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

• ChemBase ID: 587296
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: c1(C(=O)N2CC(CCC2)CCCOC)cc(=O)c(co1)OC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C16H23NO5/c1-20-8-4-6-12-5-3-7-17(10-12)16(19)14-9-13(18)15(21-2)11-22-14/h9,11-12H,3-8,10H2,1-2H3
• InChIKey: ASHXPEHQEYVZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0361423
• LogD (pH = 7.4): 1.0361428
• Log P: 1.0361428
• Molar Refractivity: 84.0705 cm^3
• Polarizability: 31.66765 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.03
• LOG S: -1.43
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 6