2-[1-(cyclohexylmethyl)-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 712805
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: N1(C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C25H36N4O/c1-20-6-5-9-23(14-20)25-26-15-22(16-27-25)17-28-11-12-29(24(19-28)10-13-30)18-21-7-3-2-4-8-21/h5-6,9,14-16,21,24,30H,2-4,7-8,10-13,17-19H2,1H3
• InChIKey: QXTPQLJPPBBABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(cyclohexylmethyl)-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73564345
• LogD (pH = 7.4): 2.2948833
• Log P: 4.1131897
• Molar Refractivity: 134.3403 cm^3
• Polarizability: 48.610188 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.79
• LOG S: -3.02
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7