3-[2-(4-fluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 754219
• Molecular Formular: C17H19FN2OS
• Molecular Mass: 318.4089632
• Monoisotopic Mass: 318.12021246
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)ncsc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cscn1
• InChI: InChI=1S/C17H19FN2OS/c18-15-7-5-13(6-8-15)3-4-14-2-1-9-20(10-14)17(21)16-11-22-12-19-16/h5-8,11-12,14H,1-4,9-10H2
• InChIKey: GMFMMVMRMGXXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(4-fluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 3-[2-(4-fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6968632
• LogD (pH = 7.4): 3.6968637
• Log P: 3.6968637
• Molar Refractivity: 85.8932 cm^3
• Polarizability: 32.31861 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.12
• LOG S: -4.19
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4