8-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 433256
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C16H18N6O2/c23-15-13-9-22(8-7-21(13)6-5-17-15)16(24)12-4-2-1-3-11(12)14-18-10-19-20-14/h1-4,10,13H,5-9H2,(H,17,23)(H,18,19,20)
• InChIKey: DKLPGMDMIKIQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-[2-(2H-1,2,4-triazol-3-yl)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[2-(1H-1,2,4-triazol-5-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.120949
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38275415
• LogD (pH = 7.4): -0.37873948
• Log P: -0.30405948
• Molar Refractivity: 99.5228 cm^3
• Polarizability: 33.554523 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -1.97
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 2