N-phenyl-4-(1H-1,2,3-triazole-5-amido)piperidine-1-carboxamide

• ChemBase ID: 716084
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c1(C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)[nH]nnc1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1cnn[nH]1)Nc1ccccc1
• InChI: InChI=1S/C15H18N6O2/c22-14(13-10-16-20-19-13)17-12-6-8-21(9-7-12)15(23)18-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,17,22)(H,18,23)(H,16,19,20)
• InChIKey: DCFDUXLLXMJSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-4-(1H-1,2,3-triazole-5-amido)piperidine-1-carboxamide
• IUPAC Traditional name: N-phenyl-4-(3H-1,2,3-triazole-4-amido)piperidine-1-carboxamide
• Synonyms: N-phenyl-4-[(1H-1,2,3-triazol-5-ylcarbonyl)amino]piperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: 0.05
• LOG S: -2.85

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.1583967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.031616565
• LogD (pH = 7.4): -1.059293
• Log P: 0.052270893
• Molar Refractivity: 86.8091 cm^3
• Polarizability: 31.411133 Å^3
• Polar Surface Area: 103.01 Å^2