2-[4-(5,6-dimethylpyrimidin-4-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 833839
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(N2CC(N(CC2)CCCc2ccccc2)CCO)c(c(ncn1)C)C
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)c1ncnc(c1C)C
• InChI: InChI=1S/C21H30N4O/c1-17-18(2)22-16-23-21(17)25-13-12-24(20(15-25)10-14-26)11-6-9-19-7-4-3-5-8-19/h3-5,7-8,16,20,26H,6,9-15H2,1-2H3
• InChIKey: DSOBRWVLYFYCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5,6-dimethylpyrimidin-4-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(5,6-dimethylpyrimidin-4-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(5,6-dimethyl-4-pyrimidinyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13439406
• LogD (pH = 7.4): 2.1644807
• Log P: 3.1314757
• Molar Refractivity: 107.9437 cm^3
• Polarizability: 40.718216 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: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -3.26
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7