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

• ChemBase ID: 340177
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(o1)CC
• InChI: InChI=1S/C20H27FN2O2/c1-2-19-7-8-20(25-19)15-22-10-11-23(18(14-22)9-12-24)13-16-3-5-17(21)6-4-16/h3-8,18,24H,2,9-15H2,1H3
• InChIKey: BHENHGYBBZGEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5780772
• LogD (pH = 7.4): 2.3056197
• Log P: 2.8408923
• Molar Refractivity: 98.3723 cm^3
• Polarizability: 37.715187 Å^3
• Polar Surface Area: 39.85 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: 4.12
• LOG S: -1.93
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 6