4-(4-fluoro-2-methylphenoxy)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 569493
• Molecular Formular: C18H21FN2O6
• Molecular Mass: 380.3675432
• Monoisotopic Mass: 380.13836462
• SMILES: C1(=O)N(CC(=O)N2CCC(Oc3c(cc(cc3)F)C)(C(=O)O)CC2)CCO1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)C(=O)CN1CCOC1=O)C(=O)O
• InChI: InChI=1S/C18H21FN2O6/c1-12-10-13(19)2-3-14(12)27-18(16(23)24)4-6-20(7-5-18)15(22)11-21-8-9-26-17(21)25/h2-3,10H,4-9,11H2,1H3,(H,23,24)
• InChIKey: ABPLQHMKOWZVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluoro-2-methylphenoxy)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-fluoro-2-methylphenoxy)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 4-(4-fluoro-2-methylphenoxy)-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5452816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95041335
• LogD (pH = 7.4): -2.3636737
• Log P: 0.9976878
• Molar Refractivity: 90.9803 cm^3
• Polarizability: 35.09286 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -3.4
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 5