3-{[3,3-bis(hydroxymethyl)piperidin-1-yl]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 400009
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1cc2cc(OC)c(cc2[nH]c1=O)OC
• InChI: InChI=1S/C19H26N2O5/c1-25-16-7-13-6-14(18(24)20-15(13)8-17(16)26-2)9-21-5-3-4-19(10-21,11-22)12-23/h6-8,22-23H,3-5,9-12H2,1-2H3,(H,20,24)
• InChIKey: JPZPEAOASGFPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3,3-bis(hydroxymethyl)piperidin-1-yl]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[3,3-bis(hydroxymethyl)piperidin-1-yl]methyl}-6,7-dimethoxy-1H-quinolin-2-one
• Synonyms: 3-{[3,3-bis(hydroxymethyl)piperidin-1-yl]methyl}-6,7-dimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.85
• LOG S: -2.57
• Polar Surface Area: 95.02 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 3
• LogD (pH = 5.5): -2.3008308
• LogD (pH = 7.4): -0.54030704
• Log P: 0.13712317
• Molar Refractivity: 100.6253 cm^3
• Polarizability: 37.98301 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.614025
• H Acceptors: 6