1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidin-1-ium-1-olate

• ChemBase ID: 806269
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C1(CC[N+](CC1)(CCc1ccccc1)[O-])N(C(=O)CC)c1ccccc1
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CC[N+](CC1)([O-])CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-2-22(25)23(20-11-7-4-8-12-20)21-14-17-24(26,18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
• InChIKey: RYSCOBQROPDNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidin-1-ium-1-olate
• IUPAC Traditional name: 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidin-1-ium-1-olate
• Synonyms: CIS-1-PHENETHYL-4-(N-PHENYLPROPANAMIDO)PIPERIDINE-1-OXIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6886525
• LogD (pH = 7.4): 2.6910913
• Log P: 2.6911232
• Molar Refractivity: 105.5274 cm^3
• Polarizability: 40.46979 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%