3-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 613844
• Molecular Formular: C17H21FN2O4
• Molecular Mass: 336.3580432
• Monoisotopic Mass: 336.14853538
• SMILES: C1(=O)N(CC(=O)N2CC(COc3cc(F)ccc3)CCC2)CCO1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H21FN2O4/c18-14-4-1-5-15(9-14)24-12-13-3-2-6-19(10-13)16(21)11-20-7-8-23-17(20)22/h1,4-5,9,13H,2-3,6-8,10-12H2
• InChIKey: QUMHGHIWNQPLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• Synonyms: 3-(2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.385036
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2802935
• LogD (pH = 7.4): 1.2802935
• Log P: 1.2802935
• Molar Refractivity: 84.5339 cm^3
• Polarizability: 32.683506 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.07
• LOG S: -3.42
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5