4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-methylpiperazin-2-one

• ChemBase ID: 552558
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N2CC(=O)N(CC2)C)cc1
• Canonical SMILES: O=C1CN(CCN1C)c1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-23-9-10-24(13-18(23)25)17-8-7-15(12-20-17)19-21-16(22-26-19)11-14-5-3-2-4-6-14/h2-8,12H,9-11,13H2,1H3
• InChIKey: VZVAMNNUPIMQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-methylpiperazin-2-one
• Synonyms: 4-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-1-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.545815
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7202775
• LogD (pH = 7.4): 2.7870982
• Log P: 2.7880235
• Molar Refractivity: 109.4384 cm^3
• Polarizability: 37.003647 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.07
• LOG S: -3.21
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4