1-(2-methylphenyl)-4-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine

• ChemBase ID: 421557
• Molecular Formular: C26H33N5
• Molecular Mass: 415.57372
• Monoisotopic Mass: 415.27359608
• SMILES: n1(nccc1)c1cc(CN2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)ccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C26H33N5/c1-22-7-2-3-11-26(22)30-17-15-29(16-18-30)25-10-5-13-28(21-25)20-23-8-4-9-24(19-23)31-14-6-12-27-31/h2-4,6-9,11-12,14,19,25H,5,10,13,15-18,20-21H2,1H3
• InChIKey: DRDDOIXICGKSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC Traditional name: 1-(2-methylphenyl)-4-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)piperazine
• Synonyms: 1-(2-methylphenyl)-4-{1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2637737
• LogD (pH = 7.4): 2.9151335
• Log P: 4.7363315
• Molar Refractivity: 129.7825 cm^3
• Polarizability: 49.982166 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.32
• LOG S: -4.74
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5