1-cyclopentyl-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

• ChemBase ID: 336908
• Molecular Formular: C20H24F3N3
• Molecular Mass: 363.4198696
• Monoisotopic Mass: 363.19223244
• SMILES: c1(c(C2CN(C3CCCC3)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1cn[nH]c1C1CCCN(C1)C1CCCC1)(F)F
• InChI: InChI=1S/C20H24F3N3/c21-20(22,23)16-7-3-5-14(11-16)18-12-24-25-19(18)15-6-4-10-26(13-15)17-8-1-2-9-17/h3,5,7,11-12,15,17H,1-2,4,6,8-10,13H2,(H,24,25)
• InChIKey: MLDULPJYWRJOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine
• IUPAC Traditional name: 1-cyclopentyl-3-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine
• Synonyms: 1-cyclopentyl-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0698848
• LogD (pH = 7.4): 1.9880518
• Log P: 4.5289226
• Molar Refractivity: 97.8399 cm^3
• Polarizability: 37.40219 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.56
• LOG S: -6.2
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3