1-{6-[(E)-2-phenylethenyl]pyridin-2-yl}piperazine

• ChemBase ID: 823592
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: c1(nc(/C=C/c2ccccc2)ccc1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1cccc(n1)/C=C/c1ccccc1
• InChI: InChI=1S/C17H19N3/c1-2-5-15(6-3-1)9-10-16-7-4-8-17(19-16)20-13-11-18-12-14-20/h1-10,18H,11-14H2/b10-9+
• InChIKey: ANOGCGNGOIQIKU-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(E)-2-phenylethenyl]pyridin-2-yl}piperazine
• IUPAC Traditional name: 1-{6-[(E)-2-phenylethenyl]pyridin-2-yl}piperazine
• Synonyms: 1-{6-[(E)-2-phenylvinyl]pyridin-2-yl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5062967
• LogD (pH = 7.4): 2.094042
• Log P: 3.4956486
• Molar Refractivity: 84.4063 cm^3
• Polarizability: 31.971275 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -2.64
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3