N-(2,2-dimethyloxan-4-yl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 839559
• Molecular Formular: C22H32N2O5
• Molecular Mass: 404.49988
• Monoisotopic Mass: 404.23112213
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NC2CC(OCC2)(C)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H32N2O5/c1-22(2)14-17(10-13-28-22)23-21(26)16-4-6-18(7-5-16)29-19-8-11-24(12-9-19)20(25)15-27-3/h4-7,17,19H,8-15H2,1-3H3,(H,23,26)
• InChIKey: OTZUUAVHZJFJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.2045 cm^3
• Polarizability: 42.626606 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.154275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6278073
• LogD (pH = 7.4): 0.6278076
• Log P: 0.6278076

供应商提供(Chembridge)

• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -3.83