2-methoxy-2-methyl-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one

• ChemBase ID: 513672
• Molecular Formular: C19H26F3NO2
• Molecular Mass: 357.4104496
• Monoisotopic Mass: 357.19156374
• SMILES: N1(C(=O)C(OC)(C)C)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: COC(C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F)(C)C
• InChI: InChI=1S/C19H26F3NO2/c1-18(2,25-3)17(24)23-12-6-7-14(13-23)10-11-15-8-4-5-9-16(15)19(20,21)22/h4-5,8-9,14H,6-7,10-13H2,1-3H3
• InChIKey: JWKRLHJHBKDMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-methyl-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-methoxy-2-methyl-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one
• Synonyms: 1-(2-methoxy-2-methylpropanoyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.360601
• LogD (pH = 7.4): 4.360601
• Log P: 4.360601
• Molar Refractivity: 91.8042 cm^3
• Polarizability: 34.553795 Å^3
• Polar Surface Area: 29.54 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: 4.31
• LOG S: -5.49
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6