4-benzyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 537581
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c28-21(26-14-12-25(13-15-26)20-8-4-5-9-23-20)16-19-22(29)24-10-11-27(19)17-18-6-2-1-3-7-18/h1-9,19H,10-17H2,(H,24,29)
• InChIKey: BVUBEFHYWSBVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-benzyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-benzyl-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0393505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6419737
• LogD (pH = 7.4): 1.2195965
• Log P: 1.3202212
• Molar Refractivity: 112.2853 cm^3
• Polarizability: 42.905785 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.08
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 5