3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,3,4,4-tetrafluorobutyl)piperidine

• ChemBase ID: 595586
• Molecular Formular: C16H23F4N3
• Molecular Mass: 333.3675328
• Monoisotopic Mass: 333.18281063
• SMILES: c1(n(CC2CC2)ccn1)C1CN(CCC(C(F)F)(F)F)CCC1
• Canonical SMILES: FC(C(CCN1CCCC(C1)c1nccn1CC1CC1)(F)F)F
• InChI: InChI=1S/C16H23F4N3/c17-15(18)16(19,20)5-8-22-7-1-2-13(11-22)14-21-6-9-23(14)10-12-3-4-12/h6,9,12-13,15H,1-5,7-8,10-11H2
• InChIKey: XQNZDTZBWLVYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,3,4,4-tetrafluorobutyl)piperidine
• IUPAC Traditional name: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3,3,4,4-tetrafluorobutyl)piperidine
• Synonyms: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,3,4,4-tetrafluorobutyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.04216206
• LogD (pH = 7.4): 2.1419778
• Log P: 3.0619087
• Molar Refractivity: 79.5447 cm^3
• Polarizability: 30.025484 Å^3
• Polar Surface Area: 21.06 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: 2.6
• LOG S: -2.84
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7