1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 674238
• Molecular Formular: C16H19FN4O
• Molecular Mass: 302.3466632
• Monoisotopic Mass: 302.15428947
• SMILES: N1(C(=O)CCn2ncnc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CCn1cncn1
• InChI: InChI=1S/C16H19FN4O/c17-14-6-4-13(5-7-14)15-3-1-2-9-21(15)16(22)8-10-20-12-18-11-19-20/h4-7,11-12,15H,1-3,8-10H2
• InChIKey: NULKZAHWSRZKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 2-(4-fluorophenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.847057
• LogD (pH = 7.4): 1.847297
• Log P: 1.8473
• Molar Refractivity: 93.1763 cm^3
• Polarizability: 30.746698 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -2.75
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4