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

• ChemBase ID: 668731
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: N1(C(=O)C(N)(C)C)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C16H23FN2O2/c1-16(2,18)15(20)19-9-3-4-12(10-19)11-21-14-7-5-13(17)6-8-14/h5-8,12H,3-4,9-11,18H2,1-2H3
• InChIKey: DYURYKNSFGMFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98901147
• LogD (pH = 7.4): 0.53844124
• Log P: 1.7915347
• Molar Refractivity: 79.746 cm^3
• Polarizability: 31.093716 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: 2.34
• LOG S: -3.35
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4