5-[(3,3-diphenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 429367
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nc(on1)CN1CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c22-19(26)20-23-18(27-24-20)14-25-13-7-12-21(15-25,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H2,22,26)
• InChIKey: WPTAFPIQVHBGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,3-diphenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-[(3,3-diphenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-[(3,3-diphenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4256281
• LogD (pH = 7.4): 3.007235
• Log P: 3.2927225
• Molar Refractivity: 114.9792 cm^3
• Polarizability: 39.235218 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: 3.1
• LOG S: -4.11
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5