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

• ChemBase ID: 696609
• Molecular Formular: C20H24F3N3O
• Molecular Mass: 379.4192696
• Monoisotopic Mass: 379.18714706
• SMILES: C(c1c(CCC2CN(C(=O)CCn3cncc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)CCn1cncc1
• InChI: InChI=1S/C20H24F3N3O/c21-20(22,23)18-6-2-1-5-17(18)8-7-16-4-3-11-26(14-16)19(27)9-12-25-13-10-24-15-25/h1-2,5-6,10,13,15-16H,3-4,7-9,11-12,14H2
• InChIKey: DHVMWUBBNQCTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.017535
• LogD (pH = 7.4): 3.481768
• Log P: 3.5499861
• Molar Refractivity: 98.1934 cm^3
• Polarizability: 36.581577 Å^3
• Polar Surface Area: 38.13 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: 3.65
• LOG S: -5.08
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7