4-[(2S)-2,3-dihydroxypropyl]-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase ID: 837918
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: N1(C(=O)CN(CC1)C[C@H](O)CO)c1c(OC)cccc1
• Canonical SMILES: OC[C@H](CN1CCN(C(=O)C1)c1ccccc1OC)O
• InChI: InChI=1S/C14H20N2O4/c1-20-13-5-3-2-4-12(13)16-7-6-15(9-14(16)19)8-11(18)10-17/h2-5,11,17-18H,6-10H2,1H3/t11-/m0/s1
• InChIKey: CCRYOCXPCFBJAS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2,3-dihydroxypropyl]-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(2S)-2,3-dihydroxypropyl]-1-(2-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(2S)-2,3-dihydroxypropyl]-1-(2-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.996695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92089117
• LogD (pH = 7.4): -0.6870807
• Log P: -0.68311244
• Molar Refractivity: 74.2149 cm^3
• Polarizability: 29.002085 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.11
• LOG S: -2.65
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5