ethyl 3-[(3-chlorophenyl)methyl]-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylate

• ChemBase ID: 542529
• Molecular Formular: C21H28ClN3O2
• Molecular Mass: 389.91892
• Monoisotopic Mass: 389.18700483
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)CC)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-3-25-15-18(13-23-25)14-24-10-6-9-21(16-24,20(26)27-4-2)12-17-7-5-8-19(22)11-17/h5,7-8,11,13,15H,3-4,6,9-10,12,14,16H2,1-2H3
• InChIKey: WVAMUFPAQCTYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4047468
• LogD (pH = 7.4): 3.1727722
• Log P: 4.169462
• Molar Refractivity: 120.0001 cm^3
• Polarizability: 42.17102 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.79
• LOG S: -3.75
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5