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

• ChemBase ID: 434806
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1c(noc1CN1C(CCNC(=O)C)CCCC1)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-13(24)20-9-8-16-7-2-3-10-23(16)12-17-21-18(22-25-17)14-5-4-6-15(19)11-14/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,20,24)
• InChIKey: GOQBIBYARMSBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.429701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.770464
• LogD (pH = 7.4): 2.4332104
• Log P: 2.8189669
• Molar Refractivity: 108.8309 cm^3
• Polarizability: 38.016068 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -2.94
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6