N-[4-(3-fluorophenyl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide

• ChemBase ID: 859562
• Molecular Formular: C23H27FN2OS
• Molecular Mass: 398.5366832
• Monoisotopic Mass: 398.18281271
• SMILES: C(=O)(C1CN(C2CCSCC2)CCC1)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCSCC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN2OS/c24-20-5-1-3-18(15-20)17-6-8-21(9-7-17)25-23(27)19-4-2-12-26(16-19)22-10-13-28-14-11-22/h1,3,5-9,15,19,22H,2,4,10-14,16H2,(H,25,27)
• InChIKey: VOZJVNCMLYMYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0439717
• LogD (pH = 7.4): 2.0166166
• Log P: 4.496077
• Molar Refractivity: 116.299 cm^3
• Polarizability: 45.518944 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.62
• LOG S: -5.93
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4