N-[4-(2-fluorophenoxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 554384
• Molecular Formular: C22H22FN3O2S
• Molecular Mass: 411.4923832
• Monoisotopic Mass: 411.14167618
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2nccs2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nccs1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C22H22FN3O2S/c23-19-3-1-2-4-20(19)28-18-7-5-17(6-8-18)25-22(27)16-9-12-26(13-10-16)15-21-24-11-14-29-21/h1-8,11,14,16H,9-10,12-13,15H2,(H,25,27)
• InChIKey: DRWLRLOMERDNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-(1,3-thiazol-2-ylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.115826
• LogD (pH = 7.4): 3.5927708
• Log P: 3.7970035
• Molar Refractivity: 112.2525 cm^3
• Polarizability: 42.58029 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.73
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6