2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase ID: 601854
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H19FN4O/c21-17-10-8-14(9-11-17)18-3-1-2-12-25(18)20(26)16-6-4-15(5-7-16)19-22-13-23-24-19/h4-11,13,18H,1-3,12H2,(H,22,23,24)
• InChIKey: VANBQIKMDAUNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.439217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9406352
• LogD (pH = 7.4): 3.9368498
• Log P: 3.9407268
• Molar Refractivity: 109.8436 cm^3
• Polarizability: 37.083546 Å^3
• Polar Surface Area: 61.88 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: 2.98
• LOG S: -4.3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3