3-(2-methylphenoxymethyl)-1-(3,3,3-trifluoropropyl)piperidine

• ChemBase ID: 426909
• Molecular Formular: C16H22F3NO
• Molecular Mass: 301.3471896
• Monoisotopic Mass: 301.16534899
• SMILES: C(CCN1CC(COc2c(C)cccc2)CCC1)(F)(F)F
• Canonical SMILES: Cc1ccccc1OCC1CCCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C16H22F3NO/c1-13-5-2-3-7-15(13)21-12-14-6-4-9-20(11-14)10-8-16(17,18)19/h2-3,5,7,14H,4,6,8-12H2,1H3
• InChIKey: AFVICMCKOOMKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenoxymethyl)-1-(3,3,3-trifluoropropyl)piperidine
• IUPAC Traditional name: 3-(2-methylphenoxymethyl)-1-(3,3,3-trifluoropropyl)piperidine
• Synonyms: 3-[(2-methylphenoxy)methyl]-1-(3,3,3-trifluoropropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.064249
• LogD (pH = 7.4): 2.8559427
• Log P: 3.7921999
• Molar Refractivity: 77.6346 cm^3
• Polarizability: 29.310507 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: 4.49
• LOG S: -4.22
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5