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

• ChemBase ID: 672871
• Molecular Formular: C22H35FN4O
• Molecular Mass: 390.5379032
• Monoisotopic Mass: 390.27948998
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(F)cc1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCC)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H35FN4O/c1-3-11-26-12-9-20(10-13-26)27-16-19(14-21(27)22(28)24-4-2)25-15-17-5-7-18(23)8-6-17/h5-8,19-21,25H,3-4,9-16H2,1-2H3,(H,24,28)/t19-,21-/m0/s1
• InChIKey: NMDHFFFXNSQMSR-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.467152
• LogD (pH = 7.4): -1.8146613
• Log P: 2.0107605
• Molar Refractivity: 112.1292 cm^3
• Polarizability: 43.770153 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: 2.8
• LOG S: -2.08
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5