N-(2-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}phenyl)-3-phenylprop-2-enamide

• ChemBase ID: 127793
• Molecular Formular: C23H28N2O
• Molecular Mass: 348.48122
• Monoisotopic Mass: 348.22016353
• SMILES: O=C(/C=C/c1ccccc1)Nc1ccccc1CC[C@H]1N(C)CCCC1
• Canonical SMILES: O=C(Nc1ccccc1CC[C@@H]1CCCCN1C)/C=C/c1ccccc1
• InChI: InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/t21-/m0/s1
• InChIKey: UXIPFQUBOVWAQW-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}phenyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: N-(2-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}phenyl)-3-phenylprop-2-enamide
• Synonyms: Iferanserin

Database IDs

• CAS Number: 58754-46-4
• PubChem SID: 162222111
• PubChem CID: 6445539
• Chemspider ID: 4949235
• Wikipedia Title: Iferanserin

CALCULATED PROPERTIES

• Acid pKa: 14.655109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.777016
• LogD (pH = 7.4): 3.082852
• Log P: 5.155148
• Molar Refractivity: 111.0481 cm^3
• Polarizability: 41.987263 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false