3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 383828
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C18H24N2O2/c1-3-18(22)7-4-8-20(12-18)11-15-10-14-9-13(2)5-6-16(14)19-17(15)21/h5-6,9-10,22H,3-4,7-8,11-12H2,1-2H3,(H,19,21)
• InChIKey: HYMZFAUSIMZDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• Synonyms: 3-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]-6-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.762651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6146923
• LogD (pH = 7.4): 1.0364547
• Log P: 2.5126512
• Molar Refractivity: 90.8447 cm^3
• Polarizability: 34.065304 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -3.83
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3