ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-(oxolan-3-ylmethyl)piperidin-4-yl]acetate

• ChemBase ID: 572855
• Molecular Formular: C20H28FNO5S
• Molecular Mass: 413.5034232
• Monoisotopic Mass: 413.16722222
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(CC2COCC2)CC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)CC1COCC1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FNO5S/c1-2-27-19(23)13-20(28(24,25)18-5-3-17(21)4-6-18)8-10-22(11-9-20)14-16-7-12-26-15-16/h3-6,16H,2,7-15H2,1H3
• InChIKey: JJLJOGIFYQLBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-(oxolan-3-ylmethyl)piperidin-4-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-(oxolan-3-ylmethyl)piperidin-4-yl]acetate
• Synonyms: ethyl [4-[(4-fluorophenyl)sulfonyl]-1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.36458135
• LogD (pH = 7.4): 1.2612345
• Log P: 1.5998718
• Molar Refractivity: 104.2651 cm^3
• Polarizability: 41.50931 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.43
• LOG S: -1.55
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6