8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 582105
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: C12CN(C(=O)CN(Cc3ccncc3)C)CCN1CCNC2=O
• Canonical SMILES: CN(CC(=O)N1CCN2C(C1)C(=O)NCC2)Cc1ccncc1
• InChI: InChI=1S/C16H23N5O2/c1-19(10-13-2-4-17-5-3-13)12-15(22)21-9-8-20-7-6-18-16(23)14(20)11-21/h2-5,14H,6-12H2,1H3,(H,18,23)
• InChIKey: ILSCGHKIXZSXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-{[methyl(pyridin-4-ylmethyl)amino]acetyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8204675
• LogD (pH = 7.4): -1.5123819
• Log P: -1.4023694
• Molar Refractivity: 86.7739 cm^3
• Polarizability: 33.709656 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -1.65
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4