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

• ChemBase ID: 842604
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: c1(c(C2CN(Cc3cc(OC)ccc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C22H23F2N3O/c1-28-17-7-2-5-15(11-17)13-27-10-4-6-16(14-27)22-18(12-25-26-22)21-19(23)8-3-9-20(21)24/h2-3,5,7-9,11-12,16H,4,6,10,13-14H2,1H3,(H,25,26)
• InChIKey: LZACOIXMKYKKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.24518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9380436
• LogD (pH = 7.4): 2.5223687
• Log P: 4.1485777
• Molar Refractivity: 106.9616 cm^3
• Polarizability: 41.27113 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -5.05