1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 86140
• Molecular Formular: C25H22N2O4S
• Molecular Mass: 446.51818
• Monoisotopic Mass: 446.13002819
• SMILES: [N+](=O)(c1cc(ccc1N1CCC(C(=O)c2ccccc2)CC1)C(=O)/C=C/c1cccs1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCC(CC1)C(=O)c1ccccc1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C25H22N2O4S/c28-24(11-9-21-7-4-16-32-21)20-8-10-22(23(17-20)27(30)31)26-14-12-19(13-15-26)25(29)18-5-2-1-3-6-18/h1-11,16-17,19H,12-15H2
• InChIKey: QEYDNFYAOCVJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-[4-(4-benzoylpiperidino)-3-nitrophenyl]-3-(2-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00274852
• PubChem SID: 162073256
• PubChem CID: 5854501

CALCULATED PROPERTIES

• Acid pKa: 15.677734
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.67858
• LogD (pH = 7.4): 5.6785846
• Log P: 5.6785846
• Molar Refractivity: 127.7192 cm^3
• Polarizability: 46.95488 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false