8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 728703
• Molecular Formular: C16H16F3N5O2
• Molecular Mass: 367.3257496
• Monoisotopic Mass: 367.12560944
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CC3N(CC1)CCNC3=O)c2)C(F)(F)F
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C16H16F3N5O2/c17-16(18,19)15-21-10-2-1-9(7-11(10)22-15)14(26)24-6-5-23-4-3-20-13(25)12(23)8-24/h1-2,7,12H,3-6,8H2,(H,20,25)(H,21,22)
• InChIKey: QWZMSILXRBMIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.733888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5411955
• LogD (pH = 7.4): 0.5772166
• Log P: 0.5951575
• Molar Refractivity: 85.9211 cm^3
• Polarizability: 32.826416 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.76
• LOG S: -2.54
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2