3-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 339258
• Molecular Formular: C19H23F3N2O3
• Molecular Mass: 384.3927296
• Monoisotopic Mass: 384.16607727
• SMILES: C1(=O)N(CC(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)CN1CCOC1=O
• InChI: InChI=1S/C19H23F3N2O3/c20-19(21,22)16-5-1-3-14(11-16)6-7-15-4-2-8-23(12-15)17(25)13-24-9-10-27-18(24)26/h1,3,5,11,15H,2,4,6-10,12-13H2
• InChIKey: JVOQJMJFULMCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one
• Synonyms: 3-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)ethyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.385876
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0993516
• LogD (pH = 7.4): 3.0993516
• Log P: 3.0993516
• Molar Refractivity: 93.4984 cm^3
• Polarizability: 35.164894 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.84
• LOG S: -4.32
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5