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

• ChemBase ID: 86139
• Molecular Formular: C27H23ClN2O4
• Molecular Mass: 474.93552
• Monoisotopic Mass: 474.13463491
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)/C=C/c1ccc(cc1)Cl)N1CCC(C(=O)c2ccccc2)CC1)[O-]
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C27H23ClN2O4/c28-23-10-6-19(7-11-23)8-13-26(31)22-9-12-24(25(18-22)30(33)34)29-16-14-21(15-17-29)27(32)20-4-2-1-3-5-20/h1-13,18,21H,14-17H2
• InChIKey: UOMQZDNFNDKGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277314
• PubChem SID: 162073255
• PubChem CID: 5712504

CALCULATED PROPERTIES

• Acid pKa: 16.28308
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.3697433
• LogD (pH = 7.4): 6.3697476
• Log P: 6.3697476
• Molar Refractivity: 135.6341 cm^3
• Polarizability: 50.158237 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false