3-{2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl}prop-2-enoic acid

• ChemBase ID: 84749
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: [N+](=O)(c1ccc(c(c1)/C=C/C(=O)O)N1CCC(c2ccccc2OC)CC1)[O-]
• Canonical SMILES: COc1ccccc1C1CCN(CC1)c1ccc(cc1/C=C/C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C21H22N2O5/c1-28-20-5-3-2-4-18(20)15-10-12-22(13-11-15)19-8-7-17(23(26)27)14-16(19)6-9-21(24)25/h2-9,14-15H,10-13H2,1H3,(H,24,25)
• InChIKey: UJZVIQMTHZJXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl}prop-2-enoic acid
• Synonyms: 3-{2-[4-(2-methoxyphenyl)piperidino]-5-nitrophenyl}acrylic acid

Database IDs

• MDL Number: MFCD01314174
• PubChem SID: 162071865
• PubChem CID: 5926044

CALCULATED PROPERTIES

• Acid pKa: 3.8263447
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.618781
• LogD (pH = 7.4): 1.0465394
• Log P: 4.297632
• Molar Refractivity: 108.062 cm^3
• Polarizability: 39.725277 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true