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

• ChemBase ID: 777666
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)N)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O3/c19-18(25)23-10-4-7-14(12-23)17(24)20-9-8-16-21-15(22-26-16)11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,19,25)(H,20,24)
• InChIKey: IVMSHYIFYMXBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.847862
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0911008
• LogD (pH = 7.4): 1.0911009
• Log P: 1.0911009
• Molar Refractivity: 96.4842 cm^3
• Polarizability: 36.24608 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.61
• LOG S: -2.6
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 6