2-hydroxy-5-methoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 687214
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: c1(C(=O)NCC2CN(C3CCOCC3)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1CCCN(C1)C1CCOCC1)O
• InChI: InChI=1S/C19H28N2O4/c1-24-16-4-5-18(22)17(11-16)19(23)20-12-14-3-2-8-21(13-14)15-6-9-25-10-7-15/h4-5,11,14-15,22H,2-3,6-10,12-13H2,1H3,(H,20,23)
• InChIKey: BKAJWTPKJHENNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-hydroxy-5-methoxy-N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2-hydroxy-5-methoxy-N-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.541337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6548069
• LogD (pH = 7.4): -0.38358253
• Log P: 0.59476763
• Molar Refractivity: 97.123 cm^3
• Polarizability: 37.315697 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.43
• LOG S: -4.09
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5