(5-{4-[(2-aminoethoxy)methyl]phenyl}-2-fluorophenyl)methanol

• ChemBase ID: 865789
• Molecular Formular: C16H18FNO2
• Molecular Mass: 275.3180232
• Monoisotopic Mass: 275.13215704
• SMILES: c1(cc(c2ccc(cc2)COCCN)ccc1F)CO
• Canonical SMILES: NCCOCc1ccc(cc1)c1ccc(c(c1)CO)F
• InChI: InChI=1S/C16H18FNO2/c17-16-6-5-14(9-15(16)10-19)13-3-1-12(2-4-13)11-20-8-7-18/h1-6,9,19H,7-8,10-11,18H2
• InChIKey: NUXQNXNHANOBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{4-[(2-aminoethoxy)methyl]phenyl}-2-fluorophenyl)methanol
• IUPAC Traditional name: (5-{4-[(2-aminoethoxy)methyl]phenyl}-2-fluorophenyl)methanol
• Synonyms: {4'-[(2-aminoethoxy)methyl]-4-fluorobiphenyl-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.492275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9084392
• LogD (pH = 7.4): 0.067600764
• Log P: 2.0746162
• Molar Refractivity: 77.7434 cm^3
• Polarizability: 31.115154 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -1.85
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 6