8-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 647275
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CC2C(=O)NCCN2CC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C17H28N6O2/c1-13-14(17(20(2)19-13)23-7-9-25-10-8-23)11-21-5-6-22-4-3-18-16(24)15(22)12-21/h15H,3-12H2,1-2H3,(H,18,24)
• InChIKey: RCFSPKUSLLFELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.681459
• LogD (pH = 7.4): -1.0759431
• Log P: -0.7650251
• Molar Refractivity: 107.4819 cm^3
• Polarizability: 36.68601 Å^3
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.25
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 3