{3-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 338402
• Molecular Formular: C19H24FNO2
• Molecular Mass: 317.3977632
• Monoisotopic Mass: 317.17910723
• SMILES: c1(oc(cc1)C)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(o1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FNO2/c1-15-3-8-18(23-15)12-21-10-2-9-19(13-21,14-22)11-16-4-6-17(20)7-5-16/h3-8,22H,2,9-14H2,1H3
• InChIKey: KRWJCRWFGSXLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methanol
• Synonyms: {3-(4-fluorobenzyl)-1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27366474
• LogD (pH = 7.4): 2.010564
• Log P: 3.208094
• Molar Refractivity: 89.8401 cm^3
• Polarizability: 34.274746 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -3.31
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 5