2-methyl-8-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 468934
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cc(n3cnnc3)ccc1)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H20N6O2/c1-20-5-6-21-7-8-22(10-15(21)17(20)25)16(24)13-3-2-4-14(9-13)23-11-18-19-12-23/h2-4,9,11-12,15H,5-8,10H2,1H3
• InChIKey: PZSPMYIPHJIGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 2-methyl-8-[3-(1,2,4-triazol-4-yl)benzoyl]-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 2-methyl-8-[3-(4H-1,2,4-triazol-4-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: -0.01
• LOG S: -2.98
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.0137595
• LogD (pH = 7.4): -0.9214187
• Log P: -0.92010516
• Molar Refractivity: 104.621 cm^3
• Polarizability: 35.39691 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.71283
• H Acceptors: 5
• H Donor: 0