4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 480944
• Molecular Formular: C20H22F3N3O
• Molecular Mass: 377.4033896
• Monoisotopic Mass: 377.171497
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c(C(F)(F)F)cccc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)17-4-2-1-3-16(17)19(27)25-10-7-15(8-11-25)18-24-9-12-26(18)13-14-5-6-14/h1-4,9,12,14-15H,5-8,10-11,13H2
• InChIKey: NISUNYIVKVLNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[2-(trifluoromethyl)benzoyl]piperidine
• Synonyms: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-(trifluoromethyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.747285
• LogD (pH = 7.4): 3.3971195
• Log P: 3.4276369
• Molar Refractivity: 96.9339 cm^3
• Polarizability: 35.66485 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.45
• LOG S: -4.04
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5