3-benzyl-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one

• ChemBase ID: 515531
• Molecular Formular: C20H23N7O2
• Molecular Mass: 393.44232
• Monoisotopic Mass: 393.19132301
• SMILES: c1(nc2c(nc1N1CCCCC1)non2)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C20H23N7O2/c28-20-15(13-14-7-3-1-4-8-14)27(12-9-21-20)19-18(26-10-5-2-6-11-26)22-16-17(23-19)25-29-24-16/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,21,28)
• InChIKey: GBPBDKQZTOFEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• Synonyms: 3-benzyl-4-[6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.875307
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.741584
• LogD (pH = 7.4): 2.741584
• Log P: 2.741584
• Molar Refractivity: 112.5402 cm^3
• Polarizability: 39.950638 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.42
• LOG S: -2.03
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4