3-(piperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase ID: 527737
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1c(noc1CCNC(=O)c1cc(C2CNCCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-21(16-5-1-4-15(12-16)17-6-2-9-22-13-17)24-11-8-19-25-20(26-28-19)18-7-3-10-23-14-18/h1,3-5,7,10,12,14,17,22H,2,6,8-9,11,13H2,(H,24,27)
• InChIKey: WEPZSQPHRZSLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC Traditional name: 3-(piperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• Synonyms: 3-piperidin-3-yl-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1975394
• LogD (pH = 7.4): -0.35022298
• Log P: 2.1430204
• Molar Refractivity: 117.8864 cm^3
• Polarizability: 40.85689 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.49
• LOG S: -4.08
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6