N3-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 696182
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H21N5O3/c18-17(24)22-8-4-7-13(11-22)16(23)19-10-14-20-15(25-21-14)9-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H2,18,24)(H,19,23)
• InChIKey: KONHDKAIEDOJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.763241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9003205
• LogD (pH = 7.4): 0.90031886
• Log P: 0.9003206
• Molar Refractivity: 91.7848 cm^3
• Polarizability: 34.41399 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.78
• LOG S: -2.35
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 5