5-fluoro-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenol

• ChemBase ID: 440054
• Molecular Formular: C18H20FNO
• Molecular Mass: 285.3559032
• Monoisotopic Mass: 285.15289249
• SMILES: c1(c(cc(cc1)F)O)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: Fc1ccc(c(c1)O)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C18H20FNO/c1-13(20-9-2-3-10-20)14-5-4-6-15(11-14)17-8-7-16(19)12-18(17)21/h4-8,11-13,21H,2-3,9-10H2,1H3
• InChIKey: OOYUYSXFWFKERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenol
• IUPAC Traditional name: 5-fluoro-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenol
• Synonyms: 4-fluoro-3'-(1-pyrrolidin-1-ylethyl)biphenyl-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.097681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90648544
• LogD (pH = 7.4): 2.2794938
• Log P: 2.9471364
• Molar Refractivity: 83.894 cm^3
• Polarizability: 33.396305 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.08
• LOG S: -3.18
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3