2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(2,4-dimethylphenyl)acetic acid

• ChemBase ID: 363485
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(c2c(cc(cc2)C)C)C(=O)O)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1C)C)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-14-8-9-17(15(2)12-14)19(20(24)25)21-10-11-22(18(23)13-21)16-6-4-3-5-7-16/h8-9,12,16,19H,3-7,10-11,13H2,1-2H3,(H,24,25)
• InChIKey: PUJDOPJITDQTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-(2,4-dimethylphenyl)acetic acid
• IUPAC Traditional name: (4-cyclohexyl-3-oxopiperazin-1-yl)(2,4-dimethylphenyl)acetic acid
• Synonyms: (4-cyclohexyl-3-oxopiperazin-1-yl)(2,4-dimethylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.286147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8362051
• LogD (pH = 7.4): 0.41147116
• Log P: 2.01019
• Molar Refractivity: 97.2584 cm^3
• Polarizability: 37.74111 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.14
• LOG S: -7.32
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4