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

• ChemBase ID: 389137
• Molecular Formular: C24H27FN2O4
• Molecular Mass: 426.4805832
• Monoisotopic Mass: 426.19548557
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)C1OCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCCO1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H27FN2O4/c25-20-5-1-2-6-21(20)31-19-10-8-18(9-11-19)26-23(28)17-12-14-27(15-13-17)24(29)22-7-3-4-16-30-22/h1-2,5-6,8-11,17,22H,3-4,7,12-16H2,(H,26,28)
• InChIKey: OZIONQOWXGSMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4556663
• LogD (pH = 7.4): 3.4556663
• Log P: 3.4556663
• Molar Refractivity: 115.7164 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: 3.2
• LOG S: -4.96
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5