1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 756894
• Molecular Formular: C21H28F3NO2
• Molecular Mass: 383.4477296
• Monoisotopic Mass: 383.2072138
• SMILES: N1(C(=O)C2(COC)CCC2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H28F3NO2/c1-27-15-20(11-5-12-20)19(26)25-13-4-6-16(14-25)9-10-17-7-2-3-8-18(17)21(22,23)24/h2-3,7-8,16H,4-6,9-15H2,1H3
• InChIKey: BTOKGUMFAJFFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.675926
• LogD (pH = 7.4): 4.675927
• Log P: 4.675927
• Molar Refractivity: 99.1707 cm^3
• Polarizability: 37.494663 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.35
• LOG S: -5.71
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7