2-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}benzonitrile

• ChemBase ID: 828653
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: N1(C(=O)c2c(C#N)cccc2)CC2N(CC1)CCC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C15H17N3O/c16-10-12-4-1-2-6-14(12)15(19)18-9-8-17-7-3-5-13(17)11-18/h1-2,4,6,13H,3,5,7-9,11H2
• InChIKey: RSKCCNFXZQASGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}benzonitrile
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}benzonitrile
• Synonyms: 2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.18
• LOG S: -2.79
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 1

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.4454095
• LogD (pH = 7.4): 0.30368578
• Log P: 1.4400185
• Molar Refractivity: 73.9127 cm^3
• Polarizability: 27.95053 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3