4-(3,4-difluorobenzoyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase ID: 474745
• Molecular Formular: C15H14F2N4O2
• Molecular Mass: 320.2940664
• Monoisotopic Mass: 320.10848215
• SMILES: c1(C(=O)N2CCC(C(=O)c3cc(c(cc3)F)F)CC2)[nH]nnc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)C1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C15H14F2N4O2/c16-11-2-1-10(7-12(11)17)14(22)9-3-5-21(6-4-9)15(23)13-8-18-20-19-13/h1-2,7-9H,3-6H2,(H,18,19,20)
• InChIKey: UBRDCXPZLCSHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-difluorobenzoyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-(3,4-difluorobenzoyl)-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: (3,4-difluorophenyl)[1-(1H-1,2,3-triazol-5-ylcarbonyl)-4-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1325207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1387818
• LogD (pH = 7.4): 0.09912723
• Log P: 1.2273011
• Molar Refractivity: 79.4835 cm^3
• Polarizability: 28.619682 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -1.88
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3