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

• ChemBase ID: 729985
• Molecular Formular: C19H22ClN3O3
• Molecular Mass: 375.84928
• Monoisotopic Mass: 375.13496926
• SMILES: C1(CN(C(=O)c2c[nH]nc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c[nH]nc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-2-26-18(25)19(10-14-5-3-6-16(20)9-14)7-4-8-23(13-19)17(24)15-11-21-22-12-15/h3,5-6,9,11-12H,2,4,7-8,10,13H2,1H3,(H,21,22)
• InChIKey: ZODJKQULMZCUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0455403
• LogD (pH = 7.4): 3.0444188
• Log P: 3.045574
• Molar Refractivity: 100.3646 cm^3
• Polarizability: 38.08943 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -3.24
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4