2-(3-methoxypropyl)-1-[(2,4,6-trifluorophenyl)methyl]piperidine

• ChemBase ID: 500080
• Molecular Formular: C16H22F3NO
• Molecular Mass: 301.3471896
• Monoisotopic Mass: 301.16534899
• SMILES: c1(CN2C(CCCOC)CCCC2)c(cc(cc1F)F)F
• Canonical SMILES: COCCCC1CCCCN1Cc1c(F)cc(cc1F)F
• InChI: InChI=1S/C16H22F3NO/c1-21-8-4-6-13-5-2-3-7-20(13)11-14-15(18)9-12(17)10-16(14)19/h9-10,13H,2-8,11H2,1H3
• InChIKey: NWGVFILNNDBZSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-1-[(2,4,6-trifluorophenyl)methyl]piperidine
• IUPAC Traditional name: 2-(3-methoxypropyl)-1-[(2,4,6-trifluorophenyl)methyl]piperidine
• Synonyms: 2-(3-methoxypropyl)-1-(2,4,6-trifluorobenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9460715
• LogD (pH = 7.4): 3.5111408
• Log P: 3.7832284
• Molar Refractivity: 77.6156 cm^3
• Polarizability: 29.289228 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.38
• LOG S: -3.28
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6