N-[(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 490025
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: n1c(noc1CN1CC(CNC(=O)C)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-12(23)19-9-13-4-3-7-22(10-13)11-16-20-17(21-24-16)14-5-2-6-15(18)8-14/h2,5-6,8,13H,3-4,7,9-11H2,1H3,(H,19,23)
• InChIKey: BSQDQVARUKHLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methyl]acetamide
• Synonyms: N-[(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5766017
• LogD (pH = 7.4): 2.133923
• Log P: 2.3967862
• Molar Refractivity: 104.3045 cm^3
• Polarizability: 36.179565 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -2.83
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5