3-{[1-(3,3,3-trifluoropropanesulfonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 642540
• Molecular Formular: C15H19F3N2O3S
• Molecular Mass: 364.3831696
• Monoisotopic Mass: 364.10684814
• SMILES: S(=O)(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)CCC(F)(F)F
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)S(=O)(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3S/c16-15(17,18)5-7-24(22,23)20-6-4-12(10-20)8-11-2-1-3-13(9-11)14(19)21/h1-3,9,12H,4-8,10H2,(H2,19,21)
• InChIKey: VCGZUUZOJOBUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3,3,3-trifluoropropanesulfonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(3,3,3-trifluoropropanesulfonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(3,3,3-trifluoropropyl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.56

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.491275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3537179
• LogD (pH = 7.4): 1.3537185
• Log P: 1.3537186
• Molar Refractivity: 83.673 cm^3
• Polarizability: 31.90688 Å^3
• Polar Surface Area: 80.47 Å^2