1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

• ChemBase ID: 422196
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(C(=O)C(=O)N2CCC(CC2)(O)CO)c(cc2n1cccc2)c1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C(=O)c1c(cc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c25-15-22(28)9-12-23(13-10-22)21(27)20(26)19-18(16-6-2-1-3-7-16)14-17-8-4-5-11-24(17)19/h1-8,11,14,25,28H,9-10,12-13,15H2
• InChIKey: RRXAYGQVDRLMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
• Synonyms: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxo-1-(2-phenylindolizin-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88636374
• LogD (pH = 7.4): 0.88636357
• Log P: 0.88636374
• Molar Refractivity: 106.8739 cm^3
• Polarizability: 42.308743 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.85
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 4