5-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 568542
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(c[nH]c(=O)cc1)c1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H24N2O3/c22-16(13-21-10-4-1-5-11-21)14-24-18-7-3-2-6-17(18)15-8-9-19(23)20-12-15/h2-3,6-9,12,16,22H,1,4-5,10-11,13-14H2,(H,20,23)
• InChIKey: XCGIWMGDOIZHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}-1H-pyridin-2-one
• Synonyms: 5-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.239344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.46544
• LogD (pH = 7.4): 0.21424659
• Log P: 1.6137649
• Molar Refractivity: 95.0091 cm^3
• Polarizability: 36.428726 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -3.8
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 6