ethyl 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 574014
• Molecular Formular: C25H28FN3O3
• Molecular Mass: 437.5065232
• Monoisotopic Mass: 437.21146999
• SMILES: n1(nc(c(c1)CN1CC(C(=O)OCC)CCC1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1cn(nc1c1ccc(cc1)OC)c1ccccc1F
• InChI: InChI=1S/C25H28FN3O3/c1-3-32-25(30)19-7-6-14-28(15-19)16-20-17-29(23-9-5-4-8-22(23)26)27-24(20)18-10-12-21(31-2)13-11-18/h4-5,8-13,17,19H,3,6-7,14-16H2,1-2H3
• InChIKey: RMTPPSFFYKIMGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9069145
• LogD (pH = 7.4): 3.6642706
• Log P: 4.7502875
• Molar Refractivity: 122.1518 cm^3
• Polarizability: 48.658237 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.51
• LOG S: -5.37
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5