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

• ChemBase ID: 577533
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nc(on1)CNC(=O)CCC1N(C)CCCC1)c1ncccn1
• Canonical SMILES: O=C(NCc1onc(n1)c1ncccn1)CCC1CCCCN1C
• InChI: InChI=1S/C16H22N6O2/c1-22-10-3-2-5-12(22)6-7-13(23)19-11-14-20-16(21-24-14)15-17-8-4-9-18-15/h4,8-9,12H,2-3,5-7,10-11H2,1H3,(H,19,23)
• InChIKey: UPACIMNVGPHZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.82223
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1821136
• LogD (pH = 7.4): -0.8062392
• Log P: 1.3091542
• Molar Refractivity: 110.9642 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: 0.31
• LOG S: -3.18
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6