1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 842312
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: n1(cncc1)c1ccc(CN2CCN(C3Cc4c(CC3)cccc4)CC2)cc1
• Canonical SMILES: c1ccc2c(c1)CC(CC2)N1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C24H28N4/c1-2-4-22-17-24(10-7-21(22)3-1)27-15-13-26(14-16-27)18-20-5-8-23(9-6-20)28-12-11-25-19-28/h1-6,8-9,11-12,19,24H,7,10,13-18H2
• InChIKey: YBOLLIBHFHEGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-{[4-(imidazol-1-yl)phenyl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[4-(1H-imidazol-1-yl)benzyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42757946
• LogD (pH = 7.4): 2.4753277
• Log P: 4.0822854
• Molar Refractivity: 125.5476 cm^3
• Polarizability: 45.099224 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -3.68
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4