N-[4-(2-fluorophenoxy)phenyl]-1-(oxane-4-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 590947
• Molecular Formular: C24H27FN2O4
• Molecular Mass: 426.4805832
• Monoisotopic Mass: 426.19548557
• SMILES: N1(C(=O)C2CCOCC2)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCOCC1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H27FN2O4/c25-21-3-1-2-4-22(21)31-20-7-5-19(6-8-20)26-23(28)17-9-13-27(14-10-17)24(29)18-11-15-30-16-12-18/h1-8,17-18H,9-16H2,(H,26,28)
• InChIKey: SPTPBOUUOCHRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-(oxane-4-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-(oxane-4-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9884706
• LogD (pH = 7.4): 2.9884713
• Log P: 2.9884713
• Molar Refractivity: 116.1264 cm^3
• Polarizability: 44.079586 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -4.91
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5