1-(piperazin-1-yl)-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 588692
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1c(onc1c1ncccc1)C1N(CC(=O)N2CCNCC2)CCC1
• Canonical SMILES: O=C(N1CCNCC1)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H22N6O2/c24-15(22-10-7-18-8-11-22)12-23-9-3-5-14(23)17-20-16(21-25-17)13-4-1-2-6-19-13/h1-2,4,6,14,18H,3,5,7-12H2
• InChIKey: HJWQDPODNPZCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-(piperazin-1-yl)-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 1-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}acetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7042189
• LogD (pH = 7.4): -0.0333237
• Log P: 0.5733004
• Molar Refractivity: 103.1679 cm^3
• Polarizability: 36.063965 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.35
• LOG S: -3.31
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 4