(2S)-N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 400780
• Molecular Formular: C21H28F3N3O2
• Molecular Mass: 411.4611296
• Monoisotopic Mass: 411.21336181
• SMILES: C(=O)([C@H]1NC(=O)CC1)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H28F3N3O2/c1-26(20(29)18-5-6-19(28)25-18)14-16-8-11-27(12-9-16)10-7-15-3-2-4-17(13-15)21(22,23)24/h2-4,13,16,18H,5-12,14H2,1H3,(H,25,28)/t18-/m0/s1
• InChIKey: JJJTXCJORSSVGQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: N-methyl-5-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -2.77
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.0446454
• LogD (pH = 7.4): 0.5723686
• Log P: 2.1291294
• Molar Refractivity: 105.3138 cm^3
• Polarizability: 39.5773 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.685261
• H Acceptors: 3