2-amino-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 593725
• Molecular Formular: C14H19FN2O2
• Molecular Mass: 266.3112632
• Monoisotopic Mass: 266.14305608
• SMILES: N1(C(=O)CN)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: NCC(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C14H19FN2O2/c15-12-3-5-13(6-4-12)19-10-11-2-1-7-17(9-11)14(18)8-16/h3-6,11H,1-2,7-10,16H2
• InChIKey: VYOYHHSEIPCSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethanone
• Synonyms: (2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6979197
• LogD (pH = 7.4): -0.013835916
• Log P: 0.7900046
• Molar Refractivity: 70.5388 cm^3
• Polarizability: 27.423851 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -2.54
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4