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

• ChemBase ID: 830568
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C21H21FN4O2/c22-17-7-9-18(10-8-17)28-13-16-4-3-11-25(12-16)21(27)19-5-1-2-6-20(19)26-15-23-14-24-26/h1-2,5-10,14-16H,3-4,11-13H2
• InChIKey: OKLXBZGWAJMRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9675112
• LogD (pH = 7.4): 2.9676065
• Log P: 2.9676077
• Molar Refractivity: 105.3854 cm^3
• Polarizability: 39.61706 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -3.85
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5