(3S)-3-benzyl-4-{[3-(2-hydroxyethoxy)phenyl]methyl}piperazin-2-one

• ChemBase ID: 407342
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCNC(=O)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-11-12-25-18-8-4-7-17(13-18)15-22-10-9-21-20(24)19(22)14-16-5-2-1-3-6-16/h1-8,13,19,23H,9-12,14-15H2,(H,21,24)/t19-/m0/s1
• InChIKey: PXMGVIQCRXJQMX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-{[3-(2-hydroxyethoxy)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-{[3-(2-hydroxyethoxy)phenyl]methyl}piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-[3-(2-hydroxyethoxy)benzyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7441193
• LogD (pH = 7.4): 1.9274892
• Log P: 2.0151517
• Molar Refractivity: 97.3036 cm^3
• Polarizability: 37.952244 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.77
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7