5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 404647
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C1CCC(CN1CCc1ccccc1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C22H21N5O2/c28-20-9-7-17(13-27(20)11-10-15-4-2-1-3-5-15)22-25-21(26-29-22)16-6-8-18-19(12-16)24-14-23-18/h1-6,8,12,14,17H,7,9-11,13H2,(H,23,24)
• InChIKey: QHCYAGKNXYZATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2-phenylethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.507516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0881348
• LogD (pH = 7.4): 3.3381653
• Log P: 3.3429196
• Molar Refractivity: 120.0018 cm^3
• Polarizability: 43.001312 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -4.8
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5