1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 395079
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: N1(C(=O)CCc2ccncc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H23FN2O2/c21-18-4-6-19(7-5-18)25-15-17-2-1-13-23(14-17)20(24)8-3-16-9-11-22-12-10-16/h4-7,9-12,17H,1-3,8,13-15H2
• InChIKey: WXMSARFMFAEONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• Synonyms: 4-(3-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-3-oxopropyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6588047
• LogD (pH = 7.4): 2.7736294
• Log P: 2.7753706
• Molar Refractivity: 94.3451 cm^3
• Polarizability: 36.41058 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -3.06
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6