N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 326365
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)N2CCC(CC2)c2ccncc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C20H22N6O/c1-14-22-19(25-24-14)17-3-2-4-18(13-17)23-20(27)26-11-7-16(8-12-26)15-5-9-21-10-6-15/h2-6,9-10,13,16H,7-8,11-12H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: GHOSTJKOAPOSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• Synonyms: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-4-pyridin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.521894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.330551
• LogD (pH = 7.4): 1.4450296
• Log P: 1.4471929
• Molar Refractivity: 116.7331 cm^3
• Polarizability: 39.63829 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -1.15
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3