5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(piperidin-4-yl)pyridin-2-amine

• ChemBase ID: 768891
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: N1CCC(CC1)Nc1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)12-18-23-19(25-24-18)15-6-7-17(21-13-15)22-16-8-10-20-11-9-16/h1-7,13,16,20H,8-12H2,(H,21,22)
• InChIKey: HEIRDMMDMHHHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 37.3173 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.248775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.714498
• LogD (pH = 7.4): 0.22123884
• Log P: 2.7385247
• Molar Refractivity: 109.6288 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 3.42
• LOG S: -3.56