4-(1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)-1-(propan-2-yl)piperidine

• ChemBase ID: 588262
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: n1(c(ncc1)C1CCN(CC1)C(C)C)Cc1c(n2cncc2)cccc1
• Canonical SMILES: CC(N1CCC(CC1)c1nccn1Cc1ccccc1n1cncc1)C
• InChI: InChI=1S/C21H27N5/c1-17(2)24-11-7-18(8-12-24)21-23-10-14-25(21)15-19-5-3-4-6-20(19)26-13-9-22-16-26/h3-6,9-10,13-14,16-18H,7-8,11-12,15H2,1-2H3
• InChIKey: DKGYNNDWIFVXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)-1-(propan-2-yl)piperidine
• IUPAC Traditional name: 4-(1-{[2-(imidazol-1-yl)phenyl]methyl}imidazol-2-yl)-1-isopropylpiperidine
• Synonyms: 4-{1-[2-(1H-imidazol-1-yl)benzyl]-1H-imidazol-2-yl}-1-isopropylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4513537
• LogD (pH = 7.4): 1.0626098
• Log P: 2.949163
• Molar Refractivity: 115.8049 cm^3
• Polarizability: 41.06326 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -3.2
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5