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

• ChemBase ID: 546976
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: N1CCC(CC1)Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-5-16(6-3-1)7-4-8-20-25-21(27-26-20)17-9-10-19(23-15-17)24-18-11-13-22-14-12-18/h1-3,5-6,9-10,15,18,22H,4,7-8,11-14H2,(H,23,24)
• InChIKey: PFZAZFJSGOSMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.251047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12591535
• LogD (pH = 7.4): 1.0617162
• Log P: 3.579003
• Molar Refractivity: 118.8308 cm^3
• Polarizability: 40.929943 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.27
• LOG S: -4.49
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7