1-(furan-2-ylmethyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 634679
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: n1c(noc1COC)CNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: COCc1onc(n1)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C16H22N4O4/c1-22-11-15-18-14(19-24-15)9-17-16(21)12-4-6-20(7-5-12)10-13-3-2-8-23-13/h2-3,8,12H,4-7,9-11H2,1H3,(H,17,21)
• InChIKey: GRWGTFUSTDPKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.294625
• LogD (pH = 7.4): -0.50329036
• Log P: 0.45754576
• Molar Refractivity: 87.7259 cm^3
• Polarizability: 33.09737 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.33
• LOG S: -2.67
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 7