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

• ChemBase ID: 313570
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1c(onc1Cc1ccccc1)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H21N3O2/c20-12-14-8-4-5-9-19(14)11-16-17-15(18-21-16)10-13-6-2-1-3-7-13/h1-3,6-7,14,20H,4-5,8-12H2
• InChIKey: QWKIPCSFYNPTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}methanol
• IUPAC Traditional name: {1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl}methanol
• Synonyms: {1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9659713
• LogD (pH = 7.4): 2.2564588
• Log P: 2.3741987
• Molar Refractivity: 81.9946 cm^3
• Polarizability: 31.098248 Å^3
• Polar Surface Area: 62.39 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: 1.72
• LOG S: -2.03
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5