4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol

• ChemBase ID: 532416
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: n1c(noc1c1ccccc1)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C14H17N3O3/c18-10-14(19)6-8-17(9-7-14)13-15-12(20-16-13)11-4-2-1-3-5-11/h1-5,18-19H,6-10H2
• InChIKey: NQBCFTHYERKGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -1.6
• Polar Surface Area: 82.62 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.806447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0145967
• LogD (pH = 7.4): 1.0145978
• Log P: 1.014598
• Molar Refractivity: 86.0565 cm^3
• Polarizability: 28.431328 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 3