8-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 520908
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: C12CN(C(=O)C3CCN(c4ncccn4)CC3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H24N6O2/c24-15-14-12-23(11-10-21(14)9-6-18-15)16(25)13-2-7-22(8-3-13)17-19-4-1-5-20-17/h1,4-5,13-14H,2-3,6-12H2,(H,18,24)
• InChIKey: VYNSAMVGAGVJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[1-(pyrimidin-2-yl)piperidine-4-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(1-pyrimidin-2-ylpiperidin-4-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010059
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7435149
• LogD (pH = 7.4): -0.6686844
• Log P: -0.6676468
• Molar Refractivity: 93.7243 cm^3
• Polarizability: 35.421856 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.43
• LOG S: -2.65
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2