3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 605357
• Molecular Formular: C20H22F3N3O
• Molecular Mass: 377.4033896
• Monoisotopic Mass: 377.171497
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)17-5-1-3-15(11-17)19(27)26-9-2-4-16(13-26)18-24-8-10-25(18)12-14-6-7-14/h1,3,5,8,10-11,14,16H,2,4,6-7,9,12-13H2
• InChIKey: BYEPVSZALXARED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(trifluoromethyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.916907
• LogD (pH = 7.4): 3.554761
• Log P: 3.5835445
• Molar Refractivity: 96.7799 cm^3
• Polarizability: 35.66363 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: 2.58
• LOG S: -4.16
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5