8-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 784098
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C19H25FN4O2/c1-13-10-14(20)2-3-16(13)22-6-4-15(5-7-22)23-8-9-24-17(12-23)19(26)21-11-18(24)25/h2-3,10,15,17H,4-9,11-12H2,1H3,(H,21,26)
• InChIKey: CWVAXWITZAELOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 8-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: 8-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5667733
• LogD (pH = 7.4): 0.15012085
• Log P: 0.6462351
• Molar Refractivity: 97.5063 cm^3
• Polarizability: 36.792713 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.74
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2