3-(3,4-dimethoxyphenyl)-1-{3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 478392
• Molecular Formular: C25H28FN3O3
• Molecular Mass: 437.5065232
• Monoisotopic Mass: 437.21146999
• SMILES: c1(c(C2CN(C(=O)CCc3cc(c(cc3)OC)OC)CCC2)[nH]nc1)c1c(F)cccc1
• Canonical SMILES: COc1cc(CCC(=O)N2CCCC(C2)c2[nH]ncc2c2ccccc2F)ccc1OC
• InChI: InChI=1S/C25H28FN3O3/c1-31-22-11-9-17(14-23(22)32-2)10-12-24(30)29-13-5-6-18(16-29)25-20(15-27-28-25)19-7-3-4-8-21(19)26/h3-4,7-9,11,14-15,18H,5-6,10,12-13,16H2,1-2H3,(H,27,28)
• InChIKey: KWSREOSIUSCFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-{3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-{3-[4-(2-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(3,4-dimethoxyphenyl)propanoyl]-3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.585308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6294754
• LogD (pH = 7.4): 3.629531
• Log P: 3.6295345
• Molar Refractivity: 122.1899 cm^3
• Polarizability: 47.57962 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -5.96
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5