8-{2-[(dimethylamino)methyl]benzoyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 682786
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)c2c(CN(C)C)cccc2)CC2N(CC1)CCNC2=O
• Canonical SMILES: CN(Cc1ccccc1C(=O)N1CCN2C(C1)C(=O)NCC2)C
• InChI: InChI=1S/C17H24N4O2/c1-19(2)11-13-5-3-4-6-14(13)17(23)21-10-9-20-8-7-18-16(22)15(20)12-21/h3-6,15H,7-12H2,1-2H3,(H,18,22)
• InChIKey: HDCFUMSQIYGTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-[(dimethylamino)methyl]benzoyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{2-[(dimethylamino)methyl]benzoyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{2-[(dimethylamino)methyl]benzoyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8088598
• LogD (pH = 7.4): -0.9792033
• Log P: -0.0050973077
• Molar Refractivity: 90.1024 cm^3
• Polarizability: 34.378334 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -1.96
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3