2-{1-[(4-fluorophenyl)methyl]-4-[5-(propan-2-yl)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 845813
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: c1(N2CC(N(Cc3ccc(F)cc3)CC2)CCO)c(C(C)C)cncn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1ncncc1C(C)C
• InChI: InChI=1S/C20H27FN4O/c1-15(2)19-11-22-14-23-20(19)25-9-8-24(18(13-25)7-10-26)12-16-3-5-17(21)6-4-16/h3-6,11,14-15,18,26H,7-10,12-13H2,1-2H3
• InChIKey: VXPDETVSGUKEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-4-[5-(propan-2-yl)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-4-(5-isopropylpyrimidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(4-fluorobenzyl)-4-(5-isopropyl-4-pyrimidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4887007
• LogD (pH = 7.4): 2.967613
• Log P: 3.1411655
• Molar Refractivity: 103.3622 cm^3
• Polarizability: 38.675663 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -2.83
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6