1-ethyl-3-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 622659
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nc(on1)CNC(=O)C1(CN(CCC1)CC)C)c1ncccn1
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H22N6O2/c1-3-22-9-4-6-16(2,11-22)15(23)19-10-12-20-14(21-24-12)13-17-7-5-8-18-13/h5,7-8H,3-4,6,9-11H2,1-2H3,(H,19,23)
• InChIKey: RJQFFCCLBDBKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-3-methyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-ethyl-3-methyl-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.649718
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8865122
• LogD (pH = 7.4): -0.51702833
• Log P: 1.6075108
• Molar Refractivity: 111.0905 cm^3
• Polarizability: 33.745884 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.66
• LOG S: -2.17
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5