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

• ChemBase ID: 451231
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c1(c(C2CN(Cc3c(OC)cccc3OC)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F)OC
• InChI: InChI=1S/C23H26FN3O2/c1-28-21-9-4-10-22(29-2)20(21)15-27-11-5-7-17(14-27)23-19(13-25-26-23)16-6-3-8-18(24)12-16/h3-4,6,8-10,12-13,17H,5,7,11,14-15H2,1-2H3,(H,25,26)
• InChIKey: MPMNBYAVIWRXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,6-dimethoxybenzyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9060676
• LogD (pH = 7.4): 2.640875
• Log P: 3.8482046
• Molar Refractivity: 113.2084 cm^3
• Polarizability: 44.12955 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.38
• LOG S: -5.24
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4