ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl]acetate

• ChemBase ID: 488817
• Molecular Formular: C20H28FNO4S
• Molecular Mass: 397.5040232
• Monoisotopic Mass: 397.1723076
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(C/C(=C/C)/C)CC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)C/C(=C/C)/C)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FNO4S/c1-4-16(3)15-22-12-10-20(11-13-22,14-19(23)26-5-2)27(24,25)18-8-6-17(21)7-9-18/h4,6-9H,5,10-15H2,1-3H3/b16-4+
• InChIKey: XEWMQSGLZLFOOI-AYSLTRBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl]acetate
• Synonyms: ethyl {4-[(4-fluorophenyl)sulfonyl]-1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7714536
• LogD (pH = 7.4): 2.8723962
• Log P: 2.942343
• Molar Refractivity: 104.7896 cm^3
• Polarizability: 41.25269 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.31
• LOG S: -2.72
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6