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

• ChemBase ID: 492367
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: c1(c(C2CN(Cc3c(OC)cccc3)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O/c1-27-21-10-3-2-6-17(21)14-26-11-5-8-18(15-26)22-20(13-24-25-22)16-7-4-9-19(23)12-16/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3,(H,24,25)
• InChIKey: AWEPPBSSRJCQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7830162
• LogD (pH = 7.4): 2.3550427
• Log P: 4.005876
• Molar Refractivity: 106.7452 cm^3
• Polarizability: 41.62309 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: 4.29
• LOG S: -5.22
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4