(1S,4S)-5-(1-benzylpiperidin-4-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 821225
• Molecular Formular: C23H26FN3O
• Molecular Mass: 379.4704432
• Monoisotopic Mass: 379.20599069
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C1CCN(CC1)Cc1ccccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H26FN3O/c24-20-8-4-5-9-21(20)27-19-14-22(23(27)28)26(16-19)18-10-12-25(13-11-18)15-17-6-2-1-3-7-17/h1-9,18-19,22H,10-16H2/t19-,22-/m0/s1
• InChIKey: WGPTYGMSZNYKRZ-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-5-(1-benzylpiperidin-4-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-5-(1-benzylpiperidin-4-yl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-5-(1-benzyl-4-piperidinyl)-2-(2-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.336151
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9454856
• LogD (pH = 7.4): 1.1135298
• Log P: 2.8491352
• Molar Refractivity: 108.0889 cm^3
• Polarizability: 41.889614 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.94
• LOG S: -2.49
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4