1-benzoyl-2-{1-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}piperidine

• ChemBase ID: 639322
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(n(ncn1)Cc1cc(OC)ccc1)C1N(C(=O)c2ccccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1C1CCCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-28-19-11-7-8-17(14-19)15-26-21(23-16-24-26)20-12-5-6-13-25(20)22(27)18-9-3-2-4-10-18/h2-4,7-11,14,16,20H,5-6,12-13,15H2,1H3
• InChIKey: QCAGFAOVHXKLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.439308
• LogD (pH = 7.4): 3.439342
• Log P: 3.4393425
• Molar Refractivity: 119.91 cm^3
• Polarizability: 41.02731 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.59
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5