3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 567526
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: n1nc(oc1CCC(=O)N1CCN(c2ccncc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-23(28-17-15-27(16-18-28)20-11-13-24-14-12-20)10-9-22-26-25-21(30-22)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,11-14H,4,7-10,15-18H2
• InChIKey: BYADOMLJFBNEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-(4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.927201
• LogD (pH = 7.4): 1.0755095
• Log P: 1.9101318
• Molar Refractivity: 116.6895 cm^3
• Polarizability: 43.606205 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.09
• LOG S: -4.69
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 8