3-[(4-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 723351
• Molecular Formular: C15H17FN4OS
• Molecular Mass: 320.3850832
• Monoisotopic Mass: 320.1107104
• SMILES: C(=O)(Nc1scnn1)N1CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCCN(C1)C(=O)Nc1nncs1
• InChI: InChI=1S/C15H17FN4OS/c16-13-5-3-11(4-6-13)8-12-2-1-7-20(9-12)15(21)18-14-19-17-10-22-14/h3-6,10,12H,1-2,7-9H2,(H,18,19,21)
• InChIKey: DCOMEGWOOGXUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• Synonyms: 3-(4-fluorobenzyl)-N-1,3,4-thiadiazol-2-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.207062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.720464
• LogD (pH = 7.4): 2.7198296
• Log P: 2.7204723
• Molar Refractivity: 85.7216 cm^3
• Polarizability: 31.089136 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.69
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3