1-[3-(3-methoxypropyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 388691
• Molecular Formular: C18H24F3NO2
• Molecular Mass: 343.3838696
• Monoisotopic Mass: 343.17591367
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3NO2/c1-24-10-4-7-14-6-3-9-22(13-14)17(23)12-15-5-2-8-16(11-15)18(19,20)21/h2,5,8,11,14H,3-4,6-7,9-10,12-13H2,1H3
• InChIKey: KJKFECHTIUOMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxypropyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(3-methoxypropyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 3-(3-methoxypropyl)-1-{[3-(trifluoromethyl)phenyl]acetyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4401762
• LogD (pH = 7.4): 3.4401762
• Log P: 3.4401762
• Molar Refractivity: 87.4504 cm^3
• Polarizability: 32.799725 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: 3.2
• LOG S: -4.44
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7