4-[1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1-phenylpiperazin-2-one

• ChemBase ID: 759420
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: N1(C(=O)CC(C(=O)N2CC(=O)N(CC2)c2ccccc2)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c25-18-8-4-7-17(12-18)24-13-15(11-19(24)26)21(28)22-9-10-23(20(27)14-22)16-5-2-1-3-6-16/h1-8,12,15,25H,9-11,13-14H2
• InChIKey: ODZQGDZTMGHRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-[1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1-phenylpiperazin-2-one
• Synonyms: 4-{[1-(3-hydroxyphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.211154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6222638
• LogD (pH = 7.4): 0.6157312
• Log P: 0.6223477
• Molar Refractivity: 102.1234 cm^3
• Polarizability: 39.26947 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.56
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3