2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase ID: 654855
• Molecular Formular: C19H27FN4O
• Molecular Mass: 346.4422832
• Monoisotopic Mass: 346.21688972
• SMILES: N1(C(CN(Cc2c(n3nccc3)ccc(c2)F)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H27FN4O/c1-15(2)23-10-9-22(14-18(23)6-11-25)13-16-12-17(20)4-5-19(16)24-8-3-7-21-24/h3-5,7-8,12,15,18,25H,6,9-11,13-14H2,1-2H3
• InChIKey: LHSGEUXVJGRPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• Synonyms: 2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-isopropyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9158402
• LogD (pH = 7.4): 0.74789685
• Log P: 2.1932905
• Molar Refractivity: 99.2242 cm^3
• Polarizability: 38.40919 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -1.75
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5