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

• ChemBase ID: 398952
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3O2/c16-13-6-2-1-4-11(13)8-14-17-15(21-18-14)10-19-7-3-5-12(20)9-19/h1-2,4,6,12,20H,3,5,7-10H2
• InChIKey: IRPICWLFKBEIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3904731
• LogD (pH = 7.4): 2.4549015
• Log P: 2.5181475
• Molar Refractivity: 82.1984 cm^3
• Polarizability: 31.158573 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -2.41
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4