ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 531081
• Molecular Formular: C21H26ClN3O3
• Molecular Mass: 403.90244
• Monoisotopic Mass: 403.16626939
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(Cl)ccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnn(c1)CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-3-25-14-17(13-23-25)19(26)24-10-6-9-21(15-24,20(27)28-4-2)12-16-7-5-8-18(22)11-16/h5,7-8,11,13-14H,3-4,6,9-10,12,15H2,1-2H3
• InChIKey: IXBFKCAPRDJKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzyl)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.526045
• LogD (pH = 7.4): 3.5260577
• Log P: 3.526058
• Molar Refractivity: 120.3292 cm^3
• Polarizability: 41.67882 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.13
• LOG S: -2.99
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4