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

• ChemBase ID: 416476
• Molecular Formular: C18H24F3NO2
• Molecular Mass: 343.3838696
• Monoisotopic Mass: 343.17591367
• SMILES: C(c1cc(CCC2CN(C(=O)CCOC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COCCC(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3NO2/c1-24-11-9-17(23)22-10-3-5-15(13-22)8-7-14-4-2-6-16(12-14)18(19,20)21/h2,4,6,12,15H,3,5,7-11,13H2,1H3
• InChIKey: SQDUNBVDTZUQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5960836
• LogD (pH = 7.4): 3.5960836
• Log P: 3.5960836
• Molar Refractivity: 87.2964 cm^3
• Polarizability: 32.730366 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: 3.86
• LOG S: -4.56
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5