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

• ChemBase ID: 732757
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H22N6O/c1-25-16-4-2-15(3-5-16)24-11-8-19-17(24)12-23-9-6-14(7-10-23)18-20-13-21-22-18/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3,(H,20,21,22)
• InChIKey: XFIGZSLAKZBIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.774863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.77556443
• LogD (pH = 7.4): 0.6766831
• Log P: 0.90714747
• Molar Refractivity: 107.7472 cm^3
• Polarizability: 37.223198 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -2.32
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5