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

• ChemBase ID: 374111
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nc(on1)CNC(=O)CC1CCN(CC1)CC)c1ncccn1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H22N6O2/c1-2-22-8-4-12(5-9-22)10-13(23)19-11-14-20-16(21-24-14)15-17-6-3-7-18-15/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,19,23)
• InChIKey: ONHZLSFRUUWGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.816656
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2296047
• LogD (pH = 7.4): -0.5926544
• Log P: 1.0631655
• Molar Refractivity: 111.3186 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: 0.35
• LOG S: -3.22
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6