4-(4-fluorophenyl)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-4-ol

• ChemBase ID: 473284
• Molecular Formular: C23H30FNO2
• Molecular Mass: 371.4882032
• Monoisotopic Mass: 371.22605743
• SMILES: C1(CCN(CC1)Cc1ccc(CCC(O)(C)C)cc1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H30FNO2/c1-22(2,26)12-11-18-3-5-19(6-4-18)17-25-15-13-23(27,14-16-25)20-7-9-21(24)10-8-20/h3-10,26-27H,11-17H2,1-2H3
• InChIKey: APRXLGFTVFIVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-4-ol
• Synonyms: 4-(4-fluorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)benzyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.952011
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7086551
• LogD (pH = 7.4): 2.432028
• Log P: 3.6866777
• Molar Refractivity: 108.2725 cm^3
• Polarizability: 41.779037 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -3.16
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6