1-(2-methoxybenzoyl)-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine

• ChemBase ID: 378842
• Molecular Formular: C21H25N7O3
• Molecular Mass: 423.4683
• Monoisotopic Mass: 423.2018877
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(C(=O)c3c(OC)cccc3)CC1)non2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C21H25N7O3/c1-30-16-8-4-3-7-15(16)21(29)28-13-11-27(12-14-28)20-19(26-9-5-2-6-10-26)22-17-18(23-20)25-31-24-17/h3-4,7-8H,2,5-6,9-14H2,1H3
• InChIKey: SYCHVBWQFQOCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• IUPAC Traditional name: 1-(2-methoxybenzoyl)-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• Synonyms: 5-[4-(2-methoxybenzoyl)-1-piperazinyl]-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.5638187
• LogD (pH = 7.4): 2.5638187
• Log P: 2.5638187
• Molar Refractivity: 120.0478 cm^3
• Polarizability: 42.287743 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.73
• LOG S: -3.46
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 3