1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one

• ChemBase ID: 702620
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)9-8-17(26)24-11-4-7-16(14-24)18-23-10-12-25(18)13-15-5-2-1-3-6-15/h1-3,5-6,10,12,16H,4,7-9,11,13-14H2
• InChIKey: SUOWVFXQYBLPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-(4,4,4-trifluorobutanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.483338
• LogD (pH = 7.4): 3.1041498
• Log P: 3.1306834
• Molar Refractivity: 92.8175 cm^3
• Polarizability: 34.76745 Å^3
• Polar Surface Area: 38.13 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: 2.88
• LOG S: -4.32
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6