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

• ChemBase ID: 726893
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)NC1CCNCC1
• InChI: InChI=1S/C19H21N5O2/c1-25-16-5-2-13(3-6-16)18-23-19(26-24-18)14-4-7-17(21-12-14)22-15-8-10-20-11-9-15/h2-7,12,15,20H,8-11H2,1H3,(H,21,22)
• InChIKey: QABBGQNNIGHMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.237902
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8727677
• LogD (pH = 7.4): 0.062386766
• Log P: 2.5796628
• Molar Refractivity: 122.1568 cm^3
• Polarizability: 38.756012 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.0
• LOG S: -4.17
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 5