4,4-difluoro-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 740112
• Molecular Formular: C15H17F2N5O
• Molecular Mass: 321.3251864
• Monoisotopic Mass: 321.14011663
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1ccc(c2n(cnn2)C)cc1
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1ccc(cc1)c1nncn1C
• InChI: InChI=1S/C15H17F2N5O/c1-21-10-18-20-13(21)11-2-4-12(5-3-11)19-14(23)22-8-6-15(16,17)7-9-22/h2-5,10H,6-9H2,1H3,(H,19,23)
• InChIKey: PCTCJUVJJUEXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4,4-difluoro-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 4,4-difluoro-N-[4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.963164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5636754
• LogD (pH = 7.4): 1.5640061
• Log P: 1.5640115
• Molar Refractivity: 94.163 cm^3
• Polarizability: 30.446583 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.14
• LOG S: -2.52
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2