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

• ChemBase ID: 669651
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C18H22N6O/c1-25-16-6-4-15(5-7-16)24-10-8-19-17(24)12-23-9-2-3-14(11-23)18-20-13-21-22-18/h4-8,10,13-14H,2-3,9,11-12H2,1H3,(H,20,21,22)
• InChIKey: RINCNVJXGCMRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.7501316
• Log P: 1.0630549
• Molar Refractivity: 107.5932 cm^3
• Polarizability: 37.2229 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.681376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7867997

供应商提供(Chembridge)

• Log P: 2.15
• LOG S: -2.5
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1