2-[4-(4-methoxypyrimidin-2-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 528082
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(nc(ccn1)OC)N1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)c1nccc(n1)OC
• InChI: InChI=1S/C20H28N4O2/c1-26-19-9-11-21-20(22-19)24-14-13-23(18(16-24)10-15-25)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,9,11,18,25H,5,8,10,12-16H2,1H3
• InChIKey: QAYBLNMEKSTNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxypyrimidin-2-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-methoxypyrimidin-2-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(4-methoxy-2-pyrimidinyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921739
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.39314747
• LogD (pH = 7.4): 2.1705208
• Log P: 3.007799
• Molar Refractivity: 104.7202 cm^3
• Polarizability: 39.707172 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -4.02
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 8