3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-methylbutyl)piperidine

• ChemBase ID: 624724
• Molecular Formular: C19H26FN3
• Molecular Mass: 315.4282432
• Monoisotopic Mass: 315.21107607
• SMILES: c1(c(C2CN(CC(CC)C)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: CCC(CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN3/c1-3-14(2)12-23-9-5-7-16(13-23)19-18(11-21-22-19)15-6-4-8-17(20)10-15/h4,6,8,10-11,14,16H,3,5,7,9,12-13H2,1-2H3,(H,21,22)
• InChIKey: VPXALHNJSVVHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-methylbutyl)piperidine
• IUPAC Traditional name: 3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(2-methylbutyl)piperidine
• Synonyms: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-methylbutyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2912445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6641379
• LogD (pH = 7.4): 1.5392656
• Log P: 4.127946
• Molar Refractivity: 94.0146 cm^3
• Polarizability: 36.88691 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.57
• LOG S: -5.04
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4