1-[(4-fluoro-3-methoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 750904
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)F)OC)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H23F2N3O/c1-28-21-10-15(7-8-20(21)24)13-27-9-3-5-17(14-27)22-19(12-25-26-22)16-4-2-6-18(23)11-16/h2,4,6-8,10-12,17H,3,5,9,13-14H2,1H3,(H,25,26)
• InChIKey: HAOOTSPRPSNEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2166361
• LogD (pH = 7.4): 2.954332
• Log P: 4.1485777
• Molar Refractivity: 106.9616 cm^3
• Polarizability: 41.259502 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.37
• LOG S: -5.55
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4