2-(3-fluorophenyl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 530685
• Molecular Formular: C21H22FNO2
• Molecular Mass: 339.4032832
• Monoisotopic Mass: 339.16345717
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H22FNO2/c22-19-10-4-8-17(12-19)14-21(25)23-11-5-9-18(15-23)20(24)13-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,13-15H2
• InChIKey: PWHZMFFILBHJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-fluorophenyl)-1-[3-(2-phenylacetyl)piperidin-1-yl]ethanone
• Synonyms: 1-{1-[(3-fluorophenyl)acetyl]-3-piperidinyl}-2-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3959465
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7870889
• LogD (pH = 7.4): 3.787089
• Log P: 3.787089
• Molar Refractivity: 95.6985 cm^3
• Polarizability: 36.69496 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.3
• LOG S: -4.49
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5