ethyl 2-{1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl}acetate

• ChemBase ID: 527039
• Molecular Formular: C17H22FNO4
• Molecular Mass: 323.3592832
• Monoisotopic Mass: 323.15328641
• SMILES: N1(C(=O)COc2ccc(F)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C17H22FNO4/c1-2-22-17(21)11-14-5-3-4-10-19(14)16(20)12-23-15-8-6-13(18)7-9-15/h6-9,14H,2-5,10-12H2,1H3
• InChIKey: UFMKHUAQZYMOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl}acetate
• Synonyms: ethyl {1-[(4-fluorophenoxy)acetyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.55066
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2045007
• LogD (pH = 7.4): 2.2045007
• Log P: 2.2045007
• Molar Refractivity: 82.5517 cm^3
• Polarizability: 32.23506 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -3.77
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7