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

• ChemBase ID: 491395
• Molecular Formular: C14H21N3
• Molecular Mass: 231.33664
• Monoisotopic Mass: 231.17354769
• SMILES: c1(nc(/C=C/CCC)ccc1)N1CCNCC1
• Canonical SMILES: CCC/C=C/c1cccc(n1)N1CCNCC1
• InChI: InChI=1S/C14H21N3/c1-2-3-4-6-13-7-5-8-14(16-13)17-11-9-15-10-12-17/h4-8,15H,2-3,9-12H2,1H3/b6-4+
• InChIKey: QXDAGCHVOQGPEN-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17102559
• LogD (pH = 7.4): 1.7662101
• Log P: 3.168282
• Molar Refractivity: 73.5133 cm^3
• Polarizability: 27.801386 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.39
• LOG S: -1.92
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4