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

• ChemBase ID: 331587
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: C12CN(C(=O)C3CCN(CC3)C3CCCC3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H30N4O2/c23-17-16-13-22(12-11-21(16)10-7-19-17)18(24)14-5-8-20(9-6-14)15-3-1-2-4-15/h14-16H,1-13H2,(H,19,23)
• InChIKey: ZOESVOIGJQGIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1526165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4678643
• LogD (pH = 7.4): -2.3129165
• Log P: 0.040659178
• Molar Refractivity: 93.0287 cm^3
• Polarizability: 36.445744 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: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -1.96
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2