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

• ChemBase ID: 388104
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-3-25-19(24)15-7-5-9-23(12-15)13-16-11-22(2)21-18(16)14-6-4-8-17(20)10-14/h4,6,8,10-11,15H,3,5,7,9,12-13H2,1-2H3
• InChIKey: OWZMEYWVMDILHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8384868
• LogD (pH = 7.4): 2.5902803
• Log P: 3.711343
• Molar Refractivity: 110.8187 cm^3
• Polarizability: 39.83933 Å^3
• Polar Surface Area: 47.36 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: 4.01
• LOG S: -4.3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4