4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine-1-carboxamide

• ChemBase ID: 748360
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCN(C(=O)N)CC2)cc1
• Canonical SMILES: NC(=O)N1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N6O2/c22-21(28)27-13-11-26(12-14-27)19-10-9-17(15-23-19)20-24-18(25-29-20)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H2,22,28)
• InChIKey: DECFXKLWXKRWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.388372
• LogD (pH = 7.4): 3.4674025
• Log P: 3.468514
• Molar Refractivity: 121.9072 cm^3
• Polarizability: 41.752197 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.65
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6