N-(3-acetamido-4-fluorophenyl)-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 752144
• Molecular Formular: C16H19FN6O2
• Molecular Mass: 346.3594632
• Monoisotopic Mass: 346.1553521
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C16H19FN6O2/c1-10(24)20-14-8-12(2-3-13(14)17)21-16(25)23-6-4-11(5-7-23)15-18-9-19-22-15/h2-3,8-9,11H,4-7H2,1H3,(H,20,24)(H,21,25)(H,18,19,22)
• InChIKey: FBZXVEOGDGIKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamido-4-fluorophenyl)-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-acetamido-4-fluorophenyl)-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-[3-(acetylamino)-4-fluorophenyl]-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.885301
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.018785335
• LogD (pH = 7.4): 0.01774231
• Log P: 0.019020308
• Molar Refractivity: 93.8784 cm^3
• Polarizability: 33.175705 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.22
• LOG S: -2.85
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 3