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

• ChemBase ID: 600977
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: N1(c2ncncc2CCC)CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1ncncc1CCC
• InChI: InChI=1S/C20H27FN4O/c1-2-5-16-12-22-15-23-20(16)25-10-9-24(18(14-25)8-11-26)13-17-6-3-4-7-19(17)21/h3-4,6-7,12,15,18,26H,2,5,8-11,13-14H2,1H3
• InChIKey: YVDWXCYXNAULSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8064115
• LogD (pH = 7.4): 3.1742766
• Log P: 3.2987149
• Molar Refractivity: 103.4146 cm^3
• Polarizability: 38.67606 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: 2.55
• LOG S: -2.98
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7