2-methyl-6-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]-4H-pyran-4-one

• ChemBase ID: 582325
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: c1(C(=O)N2CC(C(=O)N3CCOCC3)CCC2)cc(=O)cc(o1)C
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H22N2O5/c1-12-9-14(20)10-15(24-12)17(22)19-4-2-3-13(11-19)16(21)18-5-7-23-8-6-18/h9-10,13H,2-8,11H2,1H3
• InChIKey: DPCMBOXXEHKRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]-4H-pyran-4-one
• IUPAC Traditional name: 2-methyl-6-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]pyran-4-one
• Synonyms: 2-methyl-6-{[3-(morpholin-4-ylcarbonyl)piperidin-1-yl]carbonyl}-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.28778526
• LogD (pH = 7.4): -0.28778455
• Log P: -0.28778455
• Molar Refractivity: 89.5935 cm^3
• Polarizability: 33.329758 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.65
• LOG S: -2.39
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 2