5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-[3-(methoxymethyl)piperidin-1-yl]pyridine

• ChemBase ID: 510825
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N2CC(COC)CCC2)cc1
• Canonical SMILES: COCC1CCCN(C1)c1ccc(cn1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-26-15-17-8-5-11-25(14-17)20-10-9-18(13-22-20)21-23-19(24-27-21)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,17H,5,8,11-12,14-15H2,1H3
• InChIKey: YXBMPKLEOIWPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-[3-(methoxymethyl)piperidin-1-yl]pyridine
• IUPAC Traditional name: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-[3-(methoxymethyl)piperidin-1-yl]pyridine
• Synonyms: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-[3-(methoxymethyl)-1-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0620246
• LogD (pH = 7.4): 4.144771
• Log P: 4.145941
• Molar Refractivity: 116.9019 cm^3
• Polarizability: 40.16369 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.09
• LOG S: -5.58
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5