ethyl 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 858513
• Molecular Formular: C21H26FN3O3
• Molecular Mass: 387.4478432
• Monoisotopic Mass: 387.19581993
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1nn(c(c1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O3/c1-4-28-20(27)21(13-16-6-8-17(22)9-7-16)10-5-11-25(14-21)19(26)18-12-15(2)24(3)23-18/h6-9,12H,4-5,10-11,13-14H2,1-3H3
• InChIKey: PVXLWTSPUQPJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(1,5-dimethylpyrazole-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.293315
• LogD (pH = 7.4): 3.293319
• Log P: 3.293319
• Molar Refractivity: 115.7699 cm^3
• Polarizability: 39.415356 Å^3
• Polar Surface Area: 64.43 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: 3.3
• LOG S: -4.58
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4