1-{1-[(3-chloro-4-fluorophenyl)methyl]azetidin-3-yl}piperidine

• ChemBase ID: 848973
• Molecular Formular: C15H20ClFN2
• Molecular Mass: 282.7841032
• Monoisotopic Mass: 282.12990455
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C15H20ClFN2/c16-14-8-12(4-5-15(14)17)9-18-10-13(11-18)19-6-2-1-3-7-19/h4-5,8,13H,1-3,6-7,9-11H2
• InChIKey: UCZCMIXSIPFOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-chloro-4-fluorophenyl)methyl]azetidin-3-yl}piperidine
• IUPAC Traditional name: 1-{1-[(3-chloro-4-fluorophenyl)methyl]azetidin-3-yl}piperidine
• Synonyms: 1-[1-(3-chloro-4-fluorobenzyl)azetidin-3-yl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -2.48
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.46625343
• LogD (pH = 7.4): 2.1979425
• Log P: 3.418642
• Molar Refractivity: 77.4842 cm^3
• Polarizability: 30.039928 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2