3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 835164
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C22H22N2O4/c25-19-12-24(11-16-9-15-3-1-2-4-18(15)23-22(16)26)8-7-17(19)14-5-6-20-21(10-14)28-13-27-20/h1-6,9-10,17,19,25H,7-8,11-13H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: CDRITRPQHSAPJE-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5058565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47112662
• LogD (pH = 7.4): 1.2941705
• Log P: 2.318141
• Molar Refractivity: 106.9748 cm^3
• Polarizability: 40.597397 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.71
• LOG S: -3.42
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 3