3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

• ChemBase ID: 338855
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C1(=O)C(O)(CNCCO)CCCN1CCc1ccccc1
• Canonical SMILES: OCCNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C16H24N2O3/c19-12-9-17-13-16(21)8-4-10-18(15(16)20)11-7-14-5-2-1-3-6-14/h1-3,5-6,17,19,21H,4,7-13H2
• InChIKey: SIWDZUZESULCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• Synonyms: 3-hydroxy-3-{[(2-hydroxyethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452621
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6991115
• LogD (pH = 7.4): -1.1230103
• Log P: 0.25215635
• Molar Refractivity: 81.5968 cm^3
• Polarizability: 31.9903 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.23
• LOG S: -2.84
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7