1-[(4-fluorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase ID: 656970
• Molecular Formular: C24H24FN3O2
• Molecular Mass: 405.4646632
• Monoisotopic Mass: 405.18525524
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc(cc1)F)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H24FN3O2/c25-19-8-6-18(7-9-19)17-28-15-2-1-5-23(28)24(29)27-20-10-12-21(13-11-20)30-22-4-3-14-26-16-22/h3-4,6-14,16,23H,1-2,5,15,17H2,(H,27,29)
• InChIKey: VSVNKHNVIXCHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -4.44

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.690822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.911585
• LogD (pH = 7.4): 4.208422
• Log P: 4.314567
• Molar Refractivity: 115.1502 cm^3
• Polarizability: 43.882614 Å^3
• Polar Surface Area: 54.46 Å^2