2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-benzoylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 446352
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(CC(=O)N2CCN(C(=O)c3ccccc3)CC2)[C@H]2C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccccc1)CN1C[C@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H25N3O2/c23-18(14-22-13-15-6-7-17(22)12-15)20-8-10-21(11-9-20)19(24)16-4-2-1-3-5-16/h1-5,15,17H,6-14H2/t15-,17-/m1/s1
• InChIKey: YYVYIFGVLRUGAI-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-benzoylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(4-benzoylpiperazin-1-yl)ethanone
• Synonyms: (1R*,4R*)-2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Log P: 1.0383238
• Molar Refractivity: 93.2323 cm^3
• Polarizability: 35.808624 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.668179
• LogD (pH = 7.4): 0.104208656

供应商提供(Chembridge)

• Log P: 2.12
• LOG S: -3.4
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0