8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 547832
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C15H21N3OS/c1-20-13-4-2-3-12(9-13)10-17-7-8-18-6-5-16-15(19)14(18)11-17/h2-4,9,14H,5-8,10-11H2,1H3,(H,16,19)
• InChIKey: APJSQNSUYFMRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(methylsulfanyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{[3-(methylsulfanyl)phenyl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[3-(methylthio)benzyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8700251
• LogD (pH = 7.4): 0.83998996
• Log P: 1.3251274
• Molar Refractivity: 83.9895 cm^3
• Polarizability: 32.746105 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.35
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3