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

• ChemBase ID: 676056
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: N1CCC(CC1)Nc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-2-4-16(5-3-1)25-13-18-23-19(26-24-18)14-6-7-17(21-12-14)22-15-8-10-20-11-9-15/h1-7,12,15,20H,8-11,13H2,(H,21,22)
• InChIKey: DSSKCLKLVFOMSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.23236
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0320168
• LogD (pH = 7.4): -0.096731424
• Log P: 2.4205468
• Molar Refractivity: 110.869 cm^3
• Polarizability: 38.07411 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.26
• LOG S: -3.54
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6