1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-phenoxyethan-1-one

• ChemBase ID: 793173
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: N1(C(=O)COc2ccccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)COc1ccccc1
• InChI: InChI=1S/C19H21FN2O2/c20-15-8-10-16(11-9-15)21-17-5-4-12-22(13-17)19(23)14-24-18-6-2-1-3-7-18/h1-3,6-11,17,21H,4-5,12-14H2
• InChIKey: CBXKFXQFNYJSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-phenoxyethanone
• Synonyms: N-(4-fluorophenyl)-1-(phenoxyacetyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.57222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7618945
• LogD (pH = 7.4): 2.8159974
• Log P: 2.816733
• Molar Refractivity: 91.9318 cm^3
• Polarizability: 34.7692 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.99
• LOG S: -4.07
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5