3-(3-fluorophenoxymethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 717845
• Molecular Formular: C15H17FN4O2
• Molecular Mass: 304.3194832
• Monoisotopic Mass: 304.13355402
• SMILES: c1(C(=O)N2CC(COc3cc(F)ccc3)CCC2)[nH]nnc1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C15H17FN4O2/c16-12-4-1-5-13(7-12)22-10-11-3-2-6-20(9-11)15(21)14-8-17-19-18-14/h1,4-5,7-8,11H,2-3,6,9-10H2,(H,17,18,19)
• InChIKey: ZAZXRDKRDKCOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxymethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(3-fluorophenoxymethyl)-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: 3-[(3-fluorophenoxy)methyl]-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.132232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.323046
• LogD (pH = 7.4): 0.28326055
• Log P: 1.4116181
• Molar Refractivity: 79.7715 cm^3
• Polarizability: 29.446022 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.34
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4