2-(2,4-difluorophenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 712914
• Molecular Formular: C21H23F2NO2
• Molecular Mass: 359.4096264
• Monoisotopic Mass: 359.16968542
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1ccc(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C21H23F2NO2/c22-18-7-6-17(19(23)14-18)13-21(26)24-10-8-16(9-11-24)20(25)12-15-4-2-1-3-5-15/h1-7,14,16,20,25H,8-13H2
• InChIKey: YESKGQXKMSBRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
• Synonyms: 1-{1-[(2,4-difluorophenyl)acetyl]-4-piperidinyl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.388369
• LogD (pH = 7.4): 3.3883693
• Log P: 3.3883693
• Molar Refractivity: 96.9941 cm^3
• Polarizability: 36.850624 Å^3
• Polar Surface Area: 40.54 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: 3.3
• LOG S: -4.64
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5