1-(3-fluoro-4-methoxybenzoyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 504339
• Molecular Formular: C25H24FN3O4
• Molecular Mass: 449.4741632
• Monoisotopic Mass: 449.17508448
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H24FN3O4/c1-32-22-11-10-17(14-20(22)26)25(31)29-13-5-6-18(16-29)24(30)28-21-8-2-3-9-23(21)33-19-7-4-12-27-15-19/h2-4,7-12,14-15,18H,5-6,13,16H2,1H3,(H,28,30)
• InChIKey: PIKZCGGNFQTPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.155719
• LogD (pH = 7.4): 3.2015722
• Log P: 3.2022038
• Molar Refractivity: 122.1985 cm^3
• Polarizability: 45.91116 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -5.57
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5