ethyl 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 568826
• Molecular Formular: C24H32F3N3O2
• Molecular Mass: 451.5249896
• Monoisotopic Mass: 451.24466194
• SMILES: n1(nc(cc1C)C)CC(N1CCC(C(=O)OCC)(Cc2c(C(F)(F)F)cccc2)CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cn1nc(cc1C)C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H32F3N3O2/c1-5-32-22(31)23(15-20-8-6-7-9-21(20)24(25,26)27)10-12-29(13-11-23)19(4)16-30-18(3)14-17(2)28-30/h6-9,14,19H,5,10-13,15-16H2,1-4H3
• InChIKey: JGOLHPQMBHFVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.738836
• Log P: 4.755305
• Molar Refractivity: 130.2108 cm^3
• Polarizability: 44.83615 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9716526

供应商提供(Chembridge)

• Log P: 4.59
• LOG S: -4.47
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0