1-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)-2-phenylethan-1-one

• ChemBase ID: 425427
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1c(onc1CN1CC(C(=O)Cc2ccccc2)CCC1)c1occc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1noc(n1)c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-17(12-15-6-2-1-3-7-15)16-8-4-10-23(13-16)14-19-21-20(26-22-19)18-9-5-11-25-18/h1-3,5-7,9,11,16H,4,8,10,12-14H2
• InChIKey: OXUIRRNBRZGVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)-2-phenylethanone
• Synonyms: 1-(1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-3-piperidinyl)-2-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401813
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0466175
• LogD (pH = 7.4): 3.716586
• Log P: 3.737458
• Molar Refractivity: 108.7209 cm^3
• Polarizability: 37.796677 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.98
• LOG S: -3.3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 6