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

• ChemBase ID: 694008
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1(c2c(c(=O)cc1)cccc2)Cc1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-22-9-6-14(7-10-22)12-18-20-19(25-21-18)13-23-11-8-17(24)15-4-2-3-5-16(15)23/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3
• InChIKey: YYZDMLFGSYBNIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.70765
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.55809486
• LogD (pH = 7.4): 1.1513782
• Log P: 2.6107078
• Molar Refractivity: 98.735 cm^3
• Polarizability: 36.22684 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.0
• LOG S: -1.51
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4