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

• ChemBase ID: 443755
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C20H24N4O2/c1-13-3-4-16-11-17(20(25)22-18(16)9-13)12-24-7-5-15(6-8-24)10-19-21-14(2)26-23-19/h3-4,9,11,15H,5-8,10,12H2,1-2H3,(H,22,25)
• InChIKey: CIYLOLCNZLLCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methyl-3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• Synonyms: 7-methyl-3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0682836
• LogD (pH = 7.4): 1.8441
• Log P: 3.0025008
• Molar Refractivity: 104.2315 cm^3
• Polarizability: 37.99283 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: 2.51
• LOG S: -3.91
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4