3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-propylpiperidine

• ChemBase ID: 479516
• Molecular Formular: C17H21F2N3
• Molecular Mass: 305.3655464
• Monoisotopic Mass: 305.17035413
• SMILES: c1(c(C2CN(CCC2)CCC)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: CCCN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C17H21F2N3/c1-2-8-22-9-4-5-12(11-22)17-13(10-20-21-17)16-14(18)6-3-7-15(16)19/h3,6-7,10,12H,2,4-5,8-9,11H2,1H3,(H,20,21)
• InChIKey: QABQQBLEZXMWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-propylpiperidine
• IUPAC Traditional name: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-propylpiperidine
• Synonyms: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-propylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.24856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11354812
• LogD (pH = 7.4): 1.4965632
• Log P: 3.345693
• Molar Refractivity: 85.1584 cm^3
• Polarizability: 32.84644 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.8
• LOG S: -4.3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2