4-methyl-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-2-oxopentanamide

• ChemBase ID: 550792
• Molecular Formular: C17H30N2O3
• Molecular Mass: 310.4317
• Monoisotopic Mass: 310.22564283
• SMILES: N1(CC(CNC(=O)C(=O)CC(C)C)CCC1)C1CCOCC1
• Canonical SMILES: CC(CC(=O)C(=O)NCC1CCCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C17H30N2O3/c1-13(2)10-16(20)17(21)18-11-14-4-3-7-19(12-14)15-5-8-22-9-6-15/h13-15H,3-12H2,1-2H3,(H,18,21)
• InChIKey: DAAGQWIVJCDDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-2-oxopentanamide
• IUPAC Traditional name: 4-methyl-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-2-oxopentanamide
• Synonyms: 4-methyl-2-oxo-N-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.529293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8305818
• LogD (pH = 7.4): -0.272221
• Log P: 1.4048808
• Molar Refractivity: 87.1309 cm^3
• Polarizability: 34.089222 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.0
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6