2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 583045
• Molecular Formular: C20H22FNO3
• Molecular Mass: 343.3919832
• Monoisotopic Mass: 343.15837179
• SMILES: C(=O)(C1CN(Cc2c(O)cccc2)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C20H22FNO3/c1-25-19-9-8-14(11-17(19)21)20(24)16-6-4-10-22(13-16)12-15-5-2-3-7-18(15)23/h2-3,5,7-9,11,16,23H,4,6,10,12-13H2,1H3
• InChIKey: SFFJXJQGQDRFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• Synonyms: (3-fluoro-4-methoxyphenyl)[1-(2-hydroxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -3.29
• Polar Surface Area: 49.77 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.166017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6023751
• LogD (pH = 7.4): 2.282249
• Log P: 2.8806043
• Molar Refractivity: 95.3062 cm^3
• Polarizability: 36.438736 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5