1-(1-{[3-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)piperidine

• ChemBase ID: 446677
• Molecular Formular: C16H21F3N2
• Molecular Mass: 298.3465496
• Monoisotopic Mass: 298.16568334
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)CN1CC(C1)N1CCCCC1)(F)F
• InChI: InChI=1S/C16H21F3N2/c17-16(18,19)14-6-4-5-13(9-14)10-20-11-15(12-20)21-7-2-1-3-8-21/h4-6,9,15H,1-3,7-8,10-12H2
• InChIKey: WPSMJYNETQPGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)piperidine
• IUPAC Traditional name: 1-(1-{[3-(trifluoromethyl)phenyl]methyl}azetidin-3-yl)piperidine
• Synonyms: 1-{1-[3-(trifluoromethyl)benzyl]azetidin-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.57829565
• LogD (pH = 7.4): 2.303961
• Log P: 3.549744
• Molar Refractivity: 78.4367 cm^3
• Polarizability: 29.457108 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.42
• LOG S: -2.44
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4