6-methoxy-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 654027
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1C(c2nccs2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C19H21N3O2S/c1-24-15-5-6-16-13(11-15)10-14(18(23)21-16)12-22-8-3-2-4-17(22)19-20-7-9-25-19/h5-7,9-11,17H,2-4,8,12H2,1H3,(H,21,23)
• InChIKey: WTNQVPUEUWOQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 6-methoxy-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2387844
• LogD (pH = 7.4): 2.6259634
• Log P: 2.7817516
• Molar Refractivity: 100.6363 cm^3
• Polarizability: 37.887417 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -4.72
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4