ethyl 3-benzyl-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 313987
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnn(c1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-3-24-15-18(14-22-24)19(25)23-12-8-11-21(16-23,20(26)27-4-2)13-17-9-6-5-7-10-17/h5-7,9-10,14-15H,3-4,8,11-13,16H2,1-2H3
• InChIKey: BJGAJSLAFMHIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9220004
• LogD (pH = 7.4): 2.922013
• Log P: 2.9220133
• Molar Refractivity: 115.5244 cm^3
• Polarizability: 39.788116 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: 3.42
• LOG S: -3.58
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4