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

• ChemBase ID: 862761
• Molecular Formular: C24H22FN3O3
• Molecular Mass: 419.4481832
• Monoisotopic Mass: 419.1645198
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)c1ccncc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccncc1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C24H22FN3O3/c25-21-3-1-2-4-22(21)31-20-7-5-19(6-8-20)27-23(29)17-11-15-28(16-12-17)24(30)18-9-13-26-14-10-18/h1-10,13-14,17H,11-12,15-16H2,(H,27,29)
• InChIKey: CCZVCCOJLLXWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-isonicotinoyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.203931
• Log P: 3.2039676
• Molar Refractivity: 115.8893 cm^3
• Polarizability: 43.373558 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.423769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2010956

供应商提供(Chembridge)

• Log P: 2.58
• LOG S: -5.7
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1