(2S,4R)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 745338
• Molecular Formular: C23H35F3N4O
• Molecular Mass: 440.5454096
• Monoisotopic Mass: 440.27629642
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1ccc(C(F)(F)F)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NCC)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H35F3N4O/c1-3-11-29-12-9-20(10-13-29)30-16-19(14-21(30)22(31)27-4-2)28-15-17-5-7-18(8-6-17)23(24,25)26/h5-8,19-21,28H,3-4,9-16H2,1-2H3,(H,27,31)/t19-,21+/m1/s1
• InChIKey: WOFRLQKBVMQPIS-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-1-(1-propylpiperidin-4-yl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-1-(1-propyl-4-piperidinyl)-4-{[4-(trifluoromethyl)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7507184
• LogD (pH = 7.4): -1.1378405
• Log P: 2.745907
• Molar Refractivity: 117.8865 cm^3
• Polarizability: 45.07559 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.54
• LOG S: -3.19
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5