1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(pyrrolidine-1-sulfonyl)piperazine

• ChemBase ID: 691529
• Molecular Formular: C17H24FN3O2S
• Molecular Mass: 353.4547632
• Monoisotopic Mass: 353.15732624
• SMILES: S(=O)(=O)(N1CCN(CC1)C/C=C/c1ccc(F)cc1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24FN3O2S/c18-17-7-5-16(6-8-17)4-3-9-19-12-14-21(15-13-19)24(22,23)20-10-1-2-11-20/h3-8H,1-2,9-15H2/b4-3+
• InChIKey: ZJPAIRRGYPFLHX-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(pyrrolidine-1-sulfonyl)piperazine
• IUPAC Traditional name: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(pyrrolidine-1-sulfonyl)piperazine
• Synonyms: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(pyrrolidin-1-ylsulfonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1936586
• LogD (pH = 7.4): 1.6239247
• Log P: 1.6334081
• Molar Refractivity: 95.1671 cm^3
• Polarizability: 36.992573 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.89
• LOG S: -1.53
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3