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

• ChemBase ID: 361803
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C17H22N2O3/c1-12-2-3-13-9-14(16(21)18-15(13)8-12)10-19-6-4-17(22,11-20)5-7-19/h2-3,8-9,20,22H,4-7,10-11H2,1H3,(H,18,21)
• InChIKey: SWSBELYGJZZQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365064
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0174565
• LogD (pH = 7.4): -0.24957669
• Log P: 0.48581588
• Molar Refractivity: 88.0852 cm^3
• Polarizability: 32.843918 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.74
• LOG S: -2.04
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 3