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

• ChemBase ID: 375229
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C20H19FN4O/c21-15-7-5-6-14(12-15)18-10-3-4-11-25(18)20(26)17-9-2-1-8-16(17)19-22-13-23-24-19/h1-2,5-9,12-13,18H,3-4,10-11H2,(H,22,23,24)
• InChIKey: ZRHSFVFFCJPKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9404848
• LogD (pH = 7.4): 3.9249086
• Log P: 3.9407268
• Molar Refractivity: 109.8436 cm^3
• Polarizability: 37.08869 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: 2.0
• LOG S: -3.46
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3