4,4-difluoro-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidine

• ChemBase ID: 691698
• Molecular Formular: C17H19F2NO
• Molecular Mass: 291.3356664
• Monoisotopic Mass: 291.14347067
• SMILES: c1(oc(cc1)C)c1c(CN2CCC(CC2)(F)F)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCC(CC1)(F)F
• InChI: InChI=1S/C17H19F2NO/c1-13-6-7-16(21-13)15-5-3-2-4-14(15)12-20-10-8-17(18,19)9-11-20/h2-7H,8-12H2,1H3
• InChIKey: POICBDRYBGJKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 4,4-difluoro-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidine
• Synonyms: 4,4-difluoro-1-[2-(5-methyl-2-furyl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2594233
• LogD (pH = 7.4): 3.0335462
• Log P: 3.8913999
• Molar Refractivity: 78.8801 cm^3
• Polarizability: 31.116096 Å^3
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.1
• LOG S: -2.96
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 3