1-{3-[3-(4H-1,2,4-triazol-4-yl)phenyl]benzoyl}piperidine

• ChemBase ID: 575184
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: n1(c2cc(c3cc(C(=O)N4CCCCC4)ccc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)c1cccc(c1)n1cnnc1)N1CCCCC1
• InChI: InChI=1S/C20H20N4O/c25-20(23-10-2-1-3-11-23)18-8-4-6-16(12-18)17-7-5-9-19(13-17)24-14-21-22-15-24/h4-9,12-15H,1-3,10-11H2
• InChIKey: OFRPYKQBUXIBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(4H-1,2,4-triazol-4-yl)phenyl]benzoyl}piperidine
• IUPAC Traditional name: 1-{3-[3-(1,2,4-triazol-4-yl)phenyl]benzoyl}piperidine
• Synonyms: 1-{[3'-(4H-1,2,4-triazol-4-yl)biphenyl-3-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5714066
• LogD (pH = 7.4): 2.5715408
• Log P: 2.5715425
• Molar Refractivity: 110.3726 cm^3
• Polarizability: 38.82261 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: 2.3
• LOG S: -3.59
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3