1-benzoyl-2-[1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidine

• ChemBase ID: 472085
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(n(ncn1)c1ccc(cc1)OC)C1N(C(=O)c2ccccc2)CCCC1
• Canonical SMILES: COc1ccc(cc1)n1ncnc1C1CCCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-27-18-12-10-17(11-13-18)25-20(22-15-23-25)19-9-5-6-14-24(19)21(26)16-7-3-2-4-8-16/h2-4,7-8,10-13,15,19H,5-6,9,14H2,1H3
• InChIKey: YJMLCATYXAMRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-2-[1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidine
• IUPAC Traditional name: 1-benzoyl-2-[2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-benzoyl-2-[1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3728125
• LogD (pH = 7.4): 3.3728275
• Log P: 3.3728278
• Molar Refractivity: 104.7557 cm^3
• Polarizability: 39.937973 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -3.79
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4