1-({4-[(E)-2-phenylethenyl]thiophen-2-yl}methyl)piperazine

• ChemBase ID: 664047
• Molecular Formular: C17H20N2S
• Molecular Mass: 284.4191
• Monoisotopic Mass: 284.13471965
• SMILES: c1(scc(c1)/C=C/c1ccccc1)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1scc(c1)/C=C/c1ccccc1
• InChI: InChI=1S/C17H20N2S/c1-2-4-15(5-3-1)6-7-16-12-17(20-14-16)13-19-10-8-18-9-11-19/h1-7,12,14,18H,8-11,13H2/b7-6+
• InChIKey: HDAPIMPRXACZAU-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[(E)-2-phenylethenyl]thiophen-2-yl}methyl)piperazine
• IUPAC Traditional name: 1-({4-[(E)-2-phenylethenyl]thiophen-2-yl}methyl)piperazine
• Synonyms: 1-({4-[(E)-2-phenylvinyl]-2-thienyl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4259916
• LogD (pH = 7.4): 1.7662631
• Log P: 3.6314366
• Molar Refractivity: 87.7008 cm^3
• Polarizability: 33.72833 Å^3
• Polar Surface Area: 15.27 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: 3.77
• LOG S: -3.49
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4