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

• ChemBase ID: 738818
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC2C(=O)NCCN2CC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H27N5O/c23-17-15-12-21(8-9-22(15)7-6-18-17)11-14-10-19-20-16(14)13-4-2-1-3-5-13/h10,13,15H,1-9,11-12H2,(H,18,23)(H,19,20)
• InChIKey: BNAQQCGIEGWWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.871955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7764713
• LogD (pH = 7.4): 0.87420726
• Log P: 1.2459667
• Molar Refractivity: 90.7117 cm^3
• Polarizability: 34.91127 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.43
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3