3-(2-methylphenyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

• ChemBase ID: 833894
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H22N4O/c1-16-6-2-3-10-20(16)18-8-5-11-24(13-18)21(26)17-7-4-9-19(12-17)25-14-22-23-15-25/h2-4,6-7,9-10,12,14-15,18H,5,8,11,13H2,1H3
• InChIKey: SWSUVXHWAOXSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(2-methylphenyl)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidine
• Synonyms: 3-(2-methylphenyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9363794
• LogD (pH = 7.4): 2.9365137
• Log P: 2.9365153
• Molar Refractivity: 114.8442 cm^3
• Polarizability: 39.20963 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -3.91
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3