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

• ChemBase ID: 485754
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: C12C(=O)N(CCN1CCN(C2)C1CCNCC1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C1CCNCC1
• InChI: InChI=1S/C13H24N4O/c1-15-6-7-16-8-9-17(10-12(16)13(15)18)11-2-4-14-5-3-11/h11-12,14H,2-10H2,1H3
• InChIKey: RGIOTORFQGOCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.991753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.281139
• LogD (pH = 7.4): -3.8861425
• Log P: -1.1601286
• Molar Refractivity: 71.6711 cm^3
• Polarizability: 28.275372 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -2.55
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 1