ethyl 1-(2-methoxy-5-methylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 585081
• Molecular Formular: C24H28F3NO5S
• Molecular Mass: 499.5430296
• Monoisotopic Mass: 499.16402866
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cc(C)ccc1OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H28F3NO5S/c1-4-33-22(29)23(16-18-6-5-7-19(15-18)24(25,26)27)10-12-28(13-11-23)34(30,31)21-14-17(2)8-9-20(21)32-3/h5-9,14-15H,4,10-13,16H2,1-3H3
• InChIKey: GSALVXQIKJFBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-methoxy-5-methylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-methoxy-5-methylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-[(2-methoxy-5-methylphenyl)sulfonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.970427
• LogD (pH = 7.4): 4.970427
• Log P: 4.970427
• Molar Refractivity: 122.584 cm^3
• Polarizability: 47.20563 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: 5.08
• LOG S: -4.92
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4