1-{[3-(3-fluorophenyl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 851517
• Molecular Formular: C18H20FNO
• Molecular Mass: 285.3559032
• Monoisotopic Mass: 285.15289249
• SMILES: N1(Cc2cc(c3cc(F)ccc3)ccc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H20FNO/c19-17-7-2-6-16(11-17)15-5-1-4-14(10-15)12-20-9-3-8-18(21)13-20/h1-2,4-7,10-11,18,21H,3,8-9,12-13H2
• InChIKey: BSUYZWOOHOUYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-fluorophenyl)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[3-(3-fluorophenyl)phenyl]methyl}piperidin-3-ol
• Synonyms: 1-[(3'-fluoro-3-biphenylyl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3201834
• LogD (pH = 7.4): 1.9482366
• Log P: 3.4800324
• Molar Refractivity: 83.4568 cm^3
• Polarizability: 33.411896 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: 3.95
• LOG S: -3.36
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3