4-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1-phenylpiperazin-2-one

• ChemBase ID: 442817
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: N1(C(=O)CN(C(=O)CN2[C@@H]3C[C@H](C2)CC3)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H23N3O2/c22-17(12-20-11-14-6-7-16(20)10-14)19-8-9-21(18(23)13-19)15-4-2-1-3-5-15/h1-5,14,16H,6-13H2/t14-,16+/m1/s1
• InChIKey: MBVKQWYTYAHGCP-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1-phenylpiperazin-2-one
• Synonyms: 4-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301339
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5266867
• LogD (pH = 7.4): 0.19537906
• Log P: 0.71496177
• Molar Refractivity: 87.7493 cm^3
• Polarizability: 34.172897 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -2.95
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3