N-(3-fluorophenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 497917
• Molecular Formular: C20H21FN2O2S
• Molecular Mass: 372.4563432
• Monoisotopic Mass: 372.13077714
• SMILES: C(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)Nc1cc(F)ccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O2S/c1-26-18-9-7-14(8-10-18)19(24)15-4-3-11-23(13-15)20(25)22-17-6-2-5-16(21)12-17/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,22,25)
• InChIKey: ZHGGBXJGMYXVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-fluorophenyl)-3-[4-(methylsulfanyl)benzoyl]piperidine-1-carboxamide
• Synonyms: N-(3-fluorophenyl)-3-[4-(methylthio)benzoyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.078939
• LogD (pH = 7.4): 4.0789375
• Log P: 4.078939
• Molar Refractivity: 104.4114 cm^3
• Polarizability: 39.01521 Å^3
• Polar Surface Area: 49.41 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: 4.1
• LOG S: -6.08
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3