3-(1-methylpiperidin-3-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase ID: 711886
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nc(on1)CNC(=O)CCC1CN(CCC1)C)c1ncccn1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H22N6O2/c1-22-9-2-4-12(11-22)5-6-13(23)19-10-14-20-16(21-24-14)15-17-7-3-8-18-15/h3,7-8,12H,2,4-6,9-11H2,1H3,(H,19,23)
• InChIKey: KDVKYNCATJCMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-3-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(1-methylpiperidin-3-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• Synonyms: 3-(1-methyl-3-piperidinyl)-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.823108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1088274
• LogD (pH = 7.4): -0.48986056
• Log P: 1.2065904
• Molar Refractivity: 111.094 cm^3
• Polarizability: 33.745884 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.18
• LOG S: -3.07
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6