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

• ChemBase ID: 385143
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-13-4-2-1-3-12(13)9-14-19-15(23-20-14)10-21-7-5-11(6-8-21)16(18)22/h1-4,11H,5-10H2,(H2,18,22)
• InChIKey: DMQHPGHRPIMRQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6718206
• LogD (pH = 7.4): 1.9321728
• Log P: 2.0403972
• Molar Refractivity: 88.899 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: 0.63
• LOG S: -1.61
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5