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

• ChemBase ID: 854228
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)c2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C20H24N6O/c1-15-21-10-12-25(15)14-18-22-23-19(24(18)2)17-9-6-11-26(13-17)20(27)16-7-4-3-5-8-16/h3-5,7-8,10,12,17H,6,9,11,13-14H2,1-2H3
• InChIKey: UGKVSZZWKPDJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.014508511
• LogD (pH = 7.4): 0.7682744
• Log P: 0.99057734
• Molar Refractivity: 105.3122 cm^3
• Polarizability: 38.870167 Å^3
• Polar Surface Area: 68.84 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: 0.19
• LOG S: -3.33
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4