1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxamide

• ChemBase ID: 413352
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-13-6-2-1-4-11(13)8-14-19-15(23-20-14)10-21-7-3-5-12(9-21)16(18)22/h1-2,4,6,12H,3,5,7-10H2,(H2,18,22)
• InChIKey: UFZRCNQNBSAGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxamide
• Synonyms: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.333557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60895354
• LogD (pH = 7.4): 2.0198948
• Log P: 2.1863368
• Molar Refractivity: 88.745 cm^3
• Polarizability: 33.602757 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -1.61
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5