5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1H-1,2,4-triazol-3-amine

• ChemBase ID: 335449
• Molecular Formular: C15H18FN5O2
• Molecular Mass: 319.3341232
• Monoisotopic Mass: 319.14445306
• SMILES: c1(nc(n[nH]1)N)C(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C15H18FN5O2/c16-11-4-1-5-12(7-11)23-9-10-3-2-6-21(8-10)14(22)13-18-15(17)20-19-13/h1,4-5,7,10H,2-3,6,8-9H2,(H3,17,18,19,20)
• InChIKey: QOWXKLQHPQJJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1H-1,2,4-triazol-3-amine
• Synonyms: 5-({3-[(3-fluorophenoxy)methyl]piperidin-1-yl}carbonyl)-1H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.85127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4114916
• LogD (pH = 7.4): 1.2855712
• Log P: 1.4133781
• Molar Refractivity: 84.8347 cm^3
• Polarizability: 30.602745 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.22
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 4