1-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase ID: 816744
• Molecular Formular: C22H24FNO3
• Molecular Mass: 369.4292632
• Monoisotopic Mass: 369.17402185
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1ccc(c(c1)F)O)CCc1ccccc1
• InChI: InChI=1S/C22H24FNO3/c23-19-13-17(9-11-21(19)26)14-22(27)24-12-4-7-18(15-24)20(25)10-8-16-5-2-1-3-6-16/h1-3,5-6,9,11,13,18,26H,4,7-8,10,12,14-15H2
• InChIKey: PBROZNLLBZIGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperidin-3-yl}-3-phenylpropan-1-one
• Synonyms: 1-{1-[(3-fluoro-4-hydroxyphenyl)acetyl]-3-piperidinyl}-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.406905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9275587
• LogD (pH = 7.4): 3.8876433
• Log P: 3.9280922
• Molar Refractivity: 102.2804 cm^3
• Polarizability: 39.15152 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.81
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6