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

• ChemBase ID: 617568
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(C(=O)CN(CC1)C[C@H](O)CO)c1c(c2ccccc2)cccc1
• Canonical SMILES: OC[C@H](CN1CCN(C(=O)C1)c1ccccc1c1ccccc1)O
• InChI: InChI=1S/C19H22N2O3/c22-14-16(23)12-20-10-11-21(19(24)13-20)18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-9,16,22-23H,10-14H2/t16-/m0/s1
• InChIKey: PTUVOUKDQTWWBZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.996705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6092103
• LogD (pH = 7.4): 1.1096174
• Log P: 1.1217842
• Molar Refractivity: 92.8879 cm^3
• Polarizability: 37.408123 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -2.97
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5