1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidine-4-carboxamide

• ChemBase ID: 356862
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CCC(C(=O)N)CC2)cc1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c22-20(27)16-10-12-26(13-11-16)19-9-7-17(14-23-19)21-24-18(25-28-21)8-6-15-4-2-1-3-5-15/h1-5,7,9,14,16H,6,8,10-13H2,(H2,22,27)
• InChIKey: GVXUDNQOYMHGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidine-4-carboxamide
• Synonyms: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.0749
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3599267
• LogD (pH = 7.4): 3.443258
• Log P: 3.4444366
• Molar Refractivity: 118.5123 cm^3
• Polarizability: 40.609505 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -4.75
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6