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

• ChemBase ID: 616516
• Molecular Formular: C24H26FN3O2
• Molecular Mass: 407.4805432
• Monoisotopic Mass: 407.20090531
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C24H26FN3O2/c1-17-3-9-22(10-4-17)28-16-20(23(26-28)18-5-7-21(25)8-6-18)15-27-13-11-19(12-14-27)24(29)30-2/h3-10,16,19H,11-15H2,1-2H3
• InChIKey: NIDGWMQIPHFNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3688862
• LogD (pH = 7.4): 4.1396804
• Log P: 4.9086647
• Molar Refractivity: 116.1352 cm^3
• Polarizability: 46.064022 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.57
• LOG S: -6.09
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5