(2S)-N-benzyl-1-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 626078
• Molecular Formular: C19H26F3N3O
• Molecular Mass: 369.4244496
• Monoisotopic Mass: 369.20279713
• SMILES: C(=O)(N(CC(F)(F)F)Cc1ccccc1)[C@H]1N(C2CCNCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)N(CC(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C19H26F3N3O/c20-19(21,22)14-24(13-15-5-2-1-3-6-15)18(26)17-7-4-12-25(17)16-8-10-23-11-9-16/h1-3,5-6,16-17,23H,4,7-14H2/t17-/m0/s1
• InChIKey: URBLKOOXFHRNPK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-benzyl-1-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-benzyl-1-(piperidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• Synonyms: N-benzyl-1-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7671462
• LogD (pH = 7.4): -0.46868154
• Log P: 2.2496436
• Molar Refractivity: 95.1937 cm^3
• Polarizability: 36.244835 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.37
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6