ethyl 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 676940
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(C)cccc3)CCC2)n(ncc1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccnn1C)Cc1ccccc1C
• InChI: InChI=1S/C21H27N3O3/c1-4-27-20(26)21(14-17-9-6-5-8-16(17)2)11-7-13-24(15-21)19(25)18-10-12-22-23(18)3/h5-6,8-10,12H,4,7,11,13-15H2,1-3H3
• InChIKey: SPQQKZJWCUWIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2-methylphenyl)methyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methylbenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9986129
• LogD (pH = 7.4): 2.9986277
• Log P: 2.998628
• Molar Refractivity: 115.6945 cm^3
• Polarizability: 39.71371 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: 3.33
• LOG S: -3.32
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4