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

• ChemBase ID: 621947
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: C1(=O)C(O)(CNCc2cscc2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cscc1)CCc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c22-18-19(23,15-20-13-17-8-12-24-14-17)9-4-10-21(18)11-7-16-5-2-1-3-6-16/h1-3,5-6,8,12,14,20,23H,4,7,9-11,13,15H2
• InChIKey: MFBIJXDKMYCQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3402056
• LogD (pH = 7.4): 1.3404746
• Log P: 2.4471734
• Molar Refractivity: 97.0229 cm^3
• Polarizability: 37.767048 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -3.85
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7