methyl 2-[2-(4-fluorophenyl)piperidin-1-yl]acetate

• ChemBase ID: 586904
• Molecular Formular: C14H18FNO2
• Molecular Mass: 251.2966232
• Monoisotopic Mass: 251.13215704
• SMILES: N1(C(c2ccc(cc2)F)CCCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C14H18FNO2/c1-18-14(17)10-16-9-3-2-4-13(16)11-5-7-12(15)8-6-11/h5-8,13H,2-4,9-10H2,1H3
• InChIKey: WNNQNLDVRKAPJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(4-fluorophenyl)piperidin-1-yl]acetate
• IUPAC Traditional name: methyl 2-[2-(4-fluorophenyl)piperidin-1-yl]acetate
• Synonyms: methyl [2-(4-fluorophenyl)-1-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7530326
• LogD (pH = 7.4): 2.5602264
• Log P: 2.591355
• Molar Refractivity: 67.483 cm^3
• Polarizability: 26.285332 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -2.6
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4