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

• ChemBase ID: 644703
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)9-6-17(26)24-11-7-16(8-12-24)18-23-10-13-25(18)14-15-4-2-1-3-5-15/h1-5,10,13,16H,6-9,11-12,14H2
• InChIKey: ULEZNGNEOYUZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
• Synonyms: 4-(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): 2.3134954
• LogD (pH = 7.4): 2.9466386
• Log P: 2.974776
• Molar Refractivity: 92.9715 cm^3
• Polarizability: 34.767536 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: 2.83
• LOG S: -4.28
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6