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

• ChemBase ID: 677448
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C18H24N2O4/c21-15-8-4-5-13(11-15)17(18(23)24)19-9-10-20(16(22)12-19)14-6-2-1-3-7-14/h4-5,8,11,14,17,21H,1-3,6-7,9-10,12H2,(H,23,24)
• InChIKey: RVODHBZQPHUNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8803518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40687287
• LogD (pH = 7.4): -1.154389
• Log P: 1.0970563
• Molar Refractivity: 89.1569 cm^3
• Polarizability: 34.839115 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.48
• LOG S: -5.23
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4