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

• ChemBase ID: 580861
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1CCN(CC1)C/C=C/c1ccc(cc1)OC)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H27N3O3S/c1-24-18-8-6-17(7-9-18)5-4-10-19-13-15-21(16-14-19)25(22,23)20-11-2-3-12-20/h4-9H,2-3,10-16H2,1H3/b5-4+
• InChIKey: NVXLVGAMFYLIQW-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8506339
• LogD (pH = 7.4): 1.3220329
• Log P: 1.3330349
• Molar Refractivity: 101.4139 cm^3
• Polarizability: 39.84033 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -1.57
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4