3-[(4-hydroxypiperidin-1-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 389335
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CCC(CC1)O
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCC(CC1)O)c(=O)[nH]2
• InChI: InChI=1S/C18H24N2O5/c1-23-15-9-14-13(16(24-2)17(15)25-3)8-11(18(22)19-14)10-20-6-4-12(21)5-7-20/h8-9,12,21H,4-7,10H2,1-3H3,(H,19,22)
• InChIKey: KTZGYDRZRCMMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-hydroxypiperidin-1-yl)methyl]-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(4-hydroxypiperidin-1-yl)methyl]-5,6,7-trimethoxy-1H-quinolin-2-one
• Synonyms: 3-[(4-hydroxypiperidin-1-yl)methyl]-5,6,7-trimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36012
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9814335
• LogD (pH = 7.4): -0.2579585
• Log P: 0.265714
• Molar Refractivity: 96.2517 cm^3
• Polarizability: 36.206413 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.23
• LOG S: -2.79
• Polar Surface Area: 84.02 Å^2
• Rotatable Bonds: 5