(3S,4S)-1-(1-benzoylpiperidin-4-yl)-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase ID: 448144
• Molecular Formular: C23H27FN2O2
• Molecular Mass: 382.4710832
• Monoisotopic Mass: 382.20565633
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)C1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H27FN2O2/c24-19-8-6-17(7-9-19)21-12-15-26(16-22(21)27)20-10-13-25(14-11-20)23(28)18-4-2-1-3-5-18/h1-9,20-22,27H,10-16H2/t21-,22+/m0/s1
• InChIKey: BTRQRBHEDAUUPT-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-benzoylpiperidin-4-yl)-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1-benzoylpiperidin-4-yl)-4-(4-fluorophenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1'-benzoyl-4-(4-fluorophenyl)-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45024127
• LogD (pH = 7.4): 1.1736484
• Log P: 2.7149856
• Molar Refractivity: 108.6674 cm^3
• Polarizability: 41.43066 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.81
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3