1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 827169
• Molecular Formular: C19H20FNO2
• Molecular Mass: 313.3660032
• Monoisotopic Mass: 313.14780711
• SMILES: N1(C(=O)Cc2cc(O)ccc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C19H20FNO2/c20-16-9-7-15(8-10-16)18-6-1-2-11-21(18)19(23)13-14-4-3-5-17(22)12-14/h3-5,7-10,12,18,22H,1-2,6,11,13H2
• InChIKey: BORRMEQPNVEXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
• Synonyms: 3-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.43806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7250967
• LogD (pH = 7.4): 3.7212095
• Log P: 3.7251465
• Molar Refractivity: 87.6033 cm^3
• Polarizability: 33.543194 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.34
• LOG S: -3.76
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3