(2S,4R)-N-methyl-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 524664
• Molecular Formular: C22H33F3N4O
• Molecular Mass: 426.5188296
• Monoisotopic Mass: 426.26064636
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1cc(C(F)(F)F)ccc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H33F3N4O/c1-3-9-28-10-7-19(8-11-28)29-15-18(13-20(29)21(30)26-2)27-14-16-5-4-6-17(12-16)22(23,24)25/h4-6,12,18-20,27H,3,7-11,13-15H2,1-2H3,(H,26,30)/t18-,20+/m1/s1
• InChIKey: PXYPRWLLCUQTBS-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-methyl-1-(1-propylpiperidin-4-yl)-4-({[3-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-methyl-1-(1-propyl-4-piperidinyl)-4-{[3-(trifluoromethyl)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0955133
• LogD (pH = 7.4): -1.4580121
• Log P: 2.3890991
• Molar Refractivity: 113.1379 cm^3
• Polarizability: 43.24419 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -2.62
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5