3-(4-methoxy-2-methylbenzoyl)-1-(2,2,2-trifluoroethanesulfonyl)piperidine

• ChemBase ID: 371196
• Molecular Formular: C16H20F3NO4S
• Molecular Mass: 379.3945096
• Monoisotopic Mass: 379.10651379
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)CC(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C16H20F3NO4S/c1-11-8-13(24-2)5-6-14(11)15(21)12-4-3-7-20(9-12)25(22,23)10-16(17,18)19/h5-6,8,12H,3-4,7,9-10H2,1-2H3
• InChIKey: ARNWWIOXRCMRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-2-methylbenzoyl)-1-(2,2,2-trifluoroethanesulfonyl)piperidine
• IUPAC Traditional name: 3-(4-methoxy-2-methylbenzoyl)-1-(2,2,2-trifluoroethanesulfonyl)piperidine
• Synonyms: (4-methoxy-2-methylphenyl){1-[(2,2,2-trifluoroethyl)sulfonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637001
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3583636
• LogD (pH = 7.4): 2.3558896
• Log P: 2.3583953
• Molar Refractivity: 86.9836 cm^3
• Polarizability: 33.410675 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.79
• LOG S: -3.31
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3