4-[(2R)-3-hydroxy-2-methylpropyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase ID: 817082
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(C(=O)CN(CC1)C[C@H](CO)C)c1ccc(cc1)OC
• Canonical SMILES: OC[C@@H](CN1CCN(C(=O)C1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C15H22N2O3/c1-12(11-18)9-16-7-8-17(15(19)10-16)13-3-5-14(20-2)6-4-13/h3-6,12,18H,7-11H2,1-2H3/t12-/m1/s1
• InChIKey: VMSIQRZENYTTKE-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-3-hydroxy-2-methylpropyl]-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(2R)-3-hydroxy-2-methylpropyl]-1-(4-methoxyphenyl)piperazin-2-one
• Synonyms: 4-[(2R)-3-hydroxy-2-methylpropyl]-1-(4-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.436895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42475972
• LogD (pH = 7.4): 0.44898385
• Log P: 0.4865058
• Molar Refractivity: 77.5342 cm^3
• Polarizability: 30.1939 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -2.83
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5