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

• ChemBase ID: 644282
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H18ClN3O2/c16-13-4-2-1-3-11(13)9-14-17-15(21-18-14)10-19-7-5-12(20)6-8-19/h1-4,12,20H,5-10H2
• InChIKey: YFTFHMCBRBUUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0704768
• LogD (pH = 7.4): 2.0635827
• Log P: 2.1156592
• Molar Refractivity: 82.4192 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: 0.98
• LOG S: -2.41
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4