5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-(piperidin-4-yl)pyridin-2-amine

• ChemBase ID: 863910
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: N1CCC(CC1)Nc1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-2-4-15(5-3-1)6-8-19-24-20(26-25-19)16-7-9-18(22-14-16)23-17-10-12-21-13-11-17/h1-5,7,9,14,17,21H,6,8,10-13H2,(H,22,23)
• InChIKey: YHTXLFJDBDMFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-(piperidin-4-yl)pyridin-2-amine
• IUPAC Traditional name: 5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-(piperidin-4-yl)pyridin-2-amine
• Synonyms: 5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-ylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.250875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29431915
• LogD (pH = 7.4): 0.64147705
• Log P: 3.158764
• Molar Refractivity: 114.2298 cm^3
• Polarizability: 39.085815 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.84
• LOG S: -4.02
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6