1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase ID: 480634
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1(cncc1)c1ccc(CN2CC(Cn3cncc3)CCC2)cc1
• Canonical SMILES: C1CN(Cc2ccc(cc2)n2cncc2)CC(C1)Cn1cncc1
• InChI: InChI=1S/C19H23N5/c1-2-18(14-23-10-7-20-15-23)13-22(9-1)12-17-3-5-19(6-4-17)24-11-8-21-16-24/h3-8,10-11,15-16,18H,1-2,9,12-14H2
• InChIKey: QRHBWJBARRSXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC Traditional name: 1-{[4-(imidazol-1-yl)phenyl]methyl}-3-(imidazol-1-ylmethyl)piperidine
• Synonyms: 1-[4-(1H-imidazol-1-yl)benzyl]-3-(1H-imidazol-1-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.056584
• LogD (pH = 7.4): 0.07617677
• Log P: 2.095053
• Molar Refractivity: 106.6408 cm^3
• Polarizability: 37.449745 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: 1.81
• LOG S: -2.08
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5