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

• ChemBase ID: 567041
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(nc(on1)CCNC(=O)CN1CC(O)CCC1)c1ncccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H21N5O3/c22-12-4-3-9-21(10-12)11-14(23)18-8-6-15-19-16(20-24-15)13-5-1-2-7-17-13/h1-2,5,7,12,22H,3-4,6,8-11H2,(H,18,23)
• InChIKey: IURUHFPHONLEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6290045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3599954
• LogD (pH = 7.4): 0.10646922
• Log P: 0.30316156
• Molar Refractivity: 98.4324 cm^3
• Polarizability: 34.065937 Å^3
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.31
• LOG S: -3.19
• Polar Surface Area: 104.38 Å^2
• Rotatable Bonds: 6