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

• ChemBase ID: 486566
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C22H24N4O2/c1-17-6-4-8-19(12-17)28-14-18-7-5-11-25(13-18)22(27)20-9-2-3-10-21(20)26-16-23-15-24-26/h2-4,6,8-10,12,15-16,18H,5,7,11,13-14H2,1H3
• InChIKey: GEMAWKUGGHKHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3382306
• LogD (pH = 7.4): 3.338326
• Log P: 3.3383272
• Molar Refractivity: 110.2102 cm^3
• Polarizability: 41.715233 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: 2.53
• LOG S: -4.11
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5