methyl 3-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl}prop-2-enoate

• ChemBase ID: 84753
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: [N+](=O)(c1cc(ccc1N1CCC(c2c(cccc2)OC)CC1)/C=C/C(=O)OC)[O-]
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)c1ccccc1OC
• InChI: InChI=1S/C22H24N2O5/c1-28-21-6-4-3-5-18(21)17-11-13-23(14-12-17)19-9-7-16(8-10-22(25)29-2)15-20(19)24(26)27/h3-10,15,17H,11-14H2,1-2H3
• InChIKey: CPHPNKHJYVHEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl}prop-2-enoate
• IUPAC Traditional name: methyl 3-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl}prop-2-enoate
• Synonyms: methyl 3-{4-[4-(2-methoxyphenyl)piperidino]-3-nitrophenyl}acrylate

Database IDs

• MDL Number: MFCD01314189
• PubChem SID: 162071869
• PubChem CID: 5712103

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6768093
• LogD (pH = 7.4): 4.676859
• Log P: 4.67686
• Molar Refractivity: 112.8311 cm^3
• Polarizability: 41.81265 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true