6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 320729
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)CC1)Cc1ncccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N5O3/c28-20-10-9-17(14-27(20)15-18-8-4-5-12-23-18)22(29)24-13-11-19-25-21(26-30-19)16-6-2-1-3-7-16/h1-8,12,17H,9-11,13-15H2,(H,24,29)
• InChIKey: ZQZWGILGDWPDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 6-oxo-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8381867
• LogD (pH = 7.4): 1.8557473
• Log P: 1.8559762
• Molar Refractivity: 121.1601 cm^3
• Polarizability: 42.682037 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.33
• LOG S: -3.66
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 7