3-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 598952
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1c(noc1C1CCN(Cc2c(=O)[nH]c3c(c2)cccc3)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)18-22-20(26-23-18)14-7-9-24(10-8-14)12-16-11-15-5-3-4-6-17(15)21-19(16)25/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,21,25)
• InChIKey: VKYHJVPVKZPZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9725558
• LogD (pH = 7.4): 2.7534325
• Log P: 3.4968169
• Molar Refractivity: 103.8166 cm^3
• Polarizability: 38.068798 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -4.03
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4