N-[4-(2-fluorophenoxy)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide

• ChemBase ID: 863926
• Molecular Formular: C22H27FN2O2S
• Molecular Mass: 402.5253832
• Monoisotopic Mass: 402.17772733
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C22H27FN2O2S/c1-28-16-4-13-25-14-11-17(12-15-25)22(26)24-18-7-9-19(10-8-18)27-21-6-3-2-5-20(21)23/h2-3,5-10,17H,4,11-16H2,1H3,(H,24,26)
• InChIKey: LBEJHOBRTGOGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-[3-(methylthio)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0068476
• LogD (pH = 7.4): 2.4019103
• Log P: 4.3488073
• Molar Refractivity: 114.9418 cm^3
• Polarizability: 43.77421 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.39
• LOG S: -5.45
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7