(2S)-N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 408438
• Molecular Formular: C18H23F4N3O
• Molecular Mass: 373.3883328
• Monoisotopic Mass: 373.17772525
• SMILES: c1(C(F)(F)F)c(ccc(c1)CNC(=O)[C@H]1N(C2CCNCC2)CCC1)F
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C18H23F4N3O/c19-15-4-3-12(10-14(15)18(20,21)22)11-24-17(26)16-2-1-9-25(16)13-5-7-23-8-6-13/h3-4,10,13,16,23H,1-2,5-9,11H2,(H,24,26)/t16-/m0/s1
• InChIKey: WAESFXCZFVJTLI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• Synonyms: N-[4-fluoro-3-(trifluoromethyl)benzyl]-1-piperidin-4-yl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6613345
• LogD (pH = 7.4): -0.7603568
• Log P: 2.0914216
• Molar Refractivity: 91.037 cm^3
• Polarizability: 34.18382 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.42
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5